Details of the Drug

General Information of Drug (ID: DMG62H1)

Drug Name

CereCRIB

Synonyms

ACTID; Drug implant (analgesic), CytoTherapeutics; Bovine cell impant (pain, ECT), CytoTherapeutics; Bovine cell implant (pain, CRIB), CytoTherapeutics; Bovine cell impant (pain, ECT), CytoTherapeutics, AstraZeneca; Bovine cell implant (pain, CRIB), CytoTherapeutics, AstraZeneca

Indication

Disease Entry	ICD 11	Status	REF
Pain	MG30-MG3Z	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

3305.8

Logarithm of the Partition Coefficient (xlogp)

-15.3

Rotatable Bond Count (rotbonds)

109

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C150H230N44O39S
IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]acetyl]amino]pentanedioic acid
Canonical SMILES: C[C@@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@H](CC8=CN=CN8)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CC9=CC=C(C=C9)O)NC(=O)[C@H](CO)N
InChI: InChI=1S/C150H230N44O39S/c1-80(2)120(190-139(224)112-40-26-62-192(112)144(229)101(35-17-21-58-154)173-115(200)75-168-125(210)106(69-87-72-166-93-31-13-12-30-91(87)93)184-129(214)98(37-23-60-164-149(158)159)177-134(219)105(66-84-28-10-9-11-29-84)183-136(221)107(70-88-73-162-79-170-88)185-130(215)99(50-52-117(202)203)178-131(216)100(54-65-234-8)179-137(222)110(78-196)188-135(220)104(182-124(209)92(155)77-195)67-85-42-46-89(197)47-43-85)141(226)169-76-114(199)172-94(32-14-18-55-151)126(211)175-95(33-15-19-56-152)127(212)176-97(36-22-59-163-148(156)157)128(213)181-102(38-24-61-165-150(160)161)145(230)193-63-27-41-113(193)140(225)191-122(82(5)6)142(227)180-96(34-16-20-57-153)132(217)189-121(81(3)4)143(228)187-109(68-86-44-48-90(198)49-45-86)146(231)194-64-25-39-111(194)138(223)186-108(71-119(206)207)133(218)171-83(7)123(208)167-74-116(201)174-103(147(232)233)51-53-118(204)205/h9-13,28-31,42-49,72-73,79-83,92,94-113,120-122,166,195-198H,14-27,32-41,50-71,74-78,151-155H2,1-8H3,(H,162,170)(H,167,208)(H,168,210)(H,169,226)(H,171,218)(H,172,199)(H,173,200)(H,174,201)(H,175,211)(H,176,212)(H,177,219)(H,178,216)(H,179,222)(H,180,227)(H,181,213)(H,182,209)(H,183,221)(H,184,214)(H,185,215)(H,186,223)(H,187,228)(H,188,220)(H,189,217)(H,190,224)(H,191,225)(H,202,203)(H,204,205)(H,206,207)(H,232,233)(H4,156,157,163)(H4,158,159,164)(H4,160,161,165)/t83-,92-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,120-,121-,122-/m0/s1
InChIKey: VDBFSWDFTQMVDA-GDNBNFDOSA-N

Cross-matching ID

PubChem CID: 16129718
TTD ID: D0RW4F

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor (OPR)	TTN4QDT	NOUNIPROTAC	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800007886)
2	US patent application no. 5,874,099, Methods for making immunoisolatary implantable vehicles with a biocompatible jacket and a biocompatible matrix core.