Details of the Drug

General Information of Drug (ID: DMRQ5YT)

Drug Name

PTH(7-34) liposomal cream

Synonyms

PTH(7-34); PTH(7-34) liposomal cream (Novasome); PTH(7-34) liposomal cream (Novasome), IGI

Indication

Disease Entry	ICD 11	Status	REF
Alopecia	ED70	Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

3481

Logarithm of the Partition Coefficient (xlogp)

-14.9

Rotatable Bond Count (rotbonds)

122

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C156H243N47O40S2
IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
Canonical SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC6=CN=CN6)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC7=CC=CC=C7)N
InChI: InChI=1S/C156H243N47O40S2/c1-80(2)57-106(189-148(237)114(67-120(162)207)196-146(235)112(65-90-72-169-78-176-90)195-139(228)103(48-55-244-13)179-129(218)93(160)61-86-31-17-15-18-32-86)130(219)174-74-121(208)178-95(37-23-26-50-157)131(220)194-111(64-89-71-168-77-175-89)145(234)192-109(60-83(7)8)143(232)200-118(76-205)152(241)201-117(75-204)151(240)186-104(49-56-245-14)138(227)184-101(43-46-122(209)210)135(224)182-99(41-30-54-172-156(166)167)140(229)202-126(84(9)10)153(242)187-102(44-47-123(211)212)137(226)193-110(63-88-70-173-94-36-22-21-35-92(88)94)144(233)191-108(59-82(5)6)141(230)183-98(40-29-53-171-155(164)165)133(222)180-96(38-24-27-51-158)132(221)181-97(39-25-28-52-159)134(223)190-107(58-81(3)4)142(231)185-100(42-45-119(161)206)136(225)197-116(69-125(215)216)150(239)203-127(85(11)12)154(243)199-113(66-91-73-170-79-177-91)147(236)198-115(68-124(213)214)149(238)188-105(128(163)217)62-87-33-19-16-20-34-87/h15-22,31-36,70-73,77-85,93,95-118,126-127,173,204-205H,23-30,37-69,74-76,157-160H2,1-14H3,(H2,161,206)(H2,162,207)(H2,163,217)(H,168,175)(H,169,176)(H,170,177)(H,174,219)(H,178,208)(H,179,218)(H,180,222)(H,181,221)(H,182,224)(H,183,230)(H,184,227)(H,185,231)(H,186,240)(H,187,242)(H,188,238)(H,189,237)(H,190,223)(H,191,233)(H,192,234)(H,193,226)(H,194,220)(H,195,228)(H,196,235)(H,197,225)(H,198,236)(H,199,243)(H,200,232)(H,201,241)(H,202,229)(H,203,239)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H4,164,165,171)(H4,166,167,172)/t93-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,126-,127-/m0/s1
InChIKey: YKGRXSLQYRREKO-DFOPOJAZSA-N

Cross-matching ID

PubChem CID: 16131009
CAS Number: 101380-54-5
TTD ID: D0H2DS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Parathyroid hormone receptor (PTH2R)	TTEPJL5	PTH2R_HUMAN	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 800019469)
2	Differential effects of intermittent PTH(1-34) and PTH(7-34) on bone microarchitecture and aortic calcification in experimental renal failure. Bone. 2008 Dec;43(6):1022-30.