Details of the Drug

General Information of Drug (ID: DM6R4DO)

• Drug Name: GC-1008
• Synonyms: TGF-beta; TGF-Beta; Tgfbeta; TGF beta; Milk growth factor; Transforming Growth Factor beta; Platelet Transforming Growth Factor; Bone-Derived Transforming Growth Factor; TGF-beta; D016212000; 122304-04-5

Indication

Disease Entry	ICD 11	Status	REF
Idiopathic pulmonary fibrosis	CB03.4	Phase 1	[1]
Pleural disease	CB27	Investigative	[2]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 4760
  Logarithm of the Partition Coefficient (xlogp); -11.3
  Rotatable Bond Count (rotbonds); 158
  Hydrogen Bond Donor Count (hbonddonor); 70
  Hydrogen Bond Acceptor Count (hbondacc); 69
• Chemical Identifiers:
  Formula: C211H345N61O62S
  IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
  Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N5CCC[C@H]5C(=O)N6CCC[C@H]6C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)N
  InChI: InChI=1S/C211H345N61O62S/c1-32-107(20)161(265-170(297)112(25)233-167(294)109(22)237-195(322)159(105(16)17)263-189(316)136(86-101(8)9)251-171(298)122(212)73-82-335-31)198(325)248-129(63-68-149(213)280)180(307)260-144(96-273)191(318)234-108(21)166(293)231-94-152(283)239-133(83-98(2)3)188(315)267-162(114(27)275)199(326)249-132(67-72-157(291)292)181(308)266-163(115(28)276)200(327)254-135(85-100(6)7)183(310)253-140(92-150(214)281)186(313)242-124(52-40-75-227-208(218)219)175(302)244-128(64-69-154(285)286)172(299)232-95-153(284)262-158(104(14)15)196(323)256-139(91-120-59-61-121(279)62-60-120)190(317)268-165(117(30)278)202(329)264-160(106(18)19)197(324)255-137(89-118-47-35-33-36-48-118)182(309)238-113(26)203(330)270-79-44-57-147(270)194(321)269-164(116(29)277)201(328)257-141(93-151(215)282)187(314)246-130(65-70-155(287)288)174(301)236-110(23)168(295)250-138(90-119-49-37-34-38-50-119)185(312)241-123(51-39-74-226-207(216)217)173(300)235-111(24)169(296)258-142(87-102(10)11)204(331)272-81-46-58-148(272)205(332)271-80-45-56-146(271)193(320)247-127(55-43-78-230-211(224)225)176(303)245-131(66-71-156(289)290)179(306)240-126(54-42-77-229-210(222)223)178(305)261-145(97-274)192(319)243-125(53-41-76-228-209(220)221)177(304)252-134(84-99(4)5)184(311)259-143(206(333)334)88-103(12)13/h33-38,47-50,59-62,98-117,122-148,158-165,273-279H,32,39-46,51-58,63-97,212H2,1-31H3,(H2,213,280)(H2,214,281)(H2,215,282)(H,231,293)(H,232,299)(H,233,294)(H,234,318)(H,235,300)(H,236,301)(H,237,322)(H,238,309)(H,239,283)(H,240,306)(H,241,312)(H,242,313)(H,243,319)(H,244,302)(H,245,303)(H,246,314)(H,247,320)(H,248,325)(H,249,326)(H,250,295)(H,251,298)(H,252,304)(H,253,310)(H,254,327)(H,255,324)(H,256,323)(H,257,328)(H,258,296)(H,259,311)(H,260,307)(H,261,305)(H,262,284)(H,263,316)(H,264,329)(H,265,297)(H,266,308)(H,267,315)(H,268,317)(H,269,321)(H,285,286)(H,287,288)(H,289,290)(H,291,292)(H,333,334)(H4,216,217,226)(H4,218,219,227)(H4,220,221,228)(H4,222,223,229)(H4,224,225,230)/t107-,108-,109-,110-,111-,112-,113-,114+,115+,116+,117+,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,158-,159-,160-,161-,162-,163-,164-,165-/m0/s1
  InChIKey: ZRKFYGHZFMAOKI-QMGMOQQFSA-N
• Cross-matching ID:
  PubChem CID: 56842206
  CAS Number: 122304-04-5
  TTD ID: D0P0TA
• Repurposed Drugs (RPD): Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
TGF-beta receptor (TGFBR)	TT5BDCY	NOUNIPROTAC	Modulator	[3]

References

• [1] Current and emerging drugs for idiopathic pulmonary fibrosis. Expert Opin Emerg Drugs. 2007 Nov;12(4):627-46.
• [2] The ChEMBL database in 2017. Nucleic Acids Res. 2017 Jan 4;45(D1):D945-D954.
• [3] Phase I study of GC1008 (fresolimumab): a human anti-transforming growth factor-beta (TGF) monoclonal antibody in patients with advanced malignant melanoma or renal cell carcinoma.PLoS One.2014 Mar 11;9(3):e90353.