Details of the Drug

General Information of Drug (ID: DMN6UET)

Drug Name

ICI 154129

Synonyms

ICI 154129; 83420-94-4; ICI-154129; UNII-97BUE7NR2M; ICI 154,129; N,N-Bis(allyl)-tyr-gly-gly-psi-methylthio-phe-leu; 97BUE7NR2M; M 154,129; M-154,129; N,N-Bis(allyl)-tyrosyl-glycyl-glycyl-psi-methylthio-phenylalanyl-leucine; N,N-Di-2-propenyl-L-tyrosylglycyl-(alphaS)-alpha-((2-aminoethyl)thio)benzenepropanoyl-L-leucine; Glycinamide, N,N-di-2-propenyl-L-tyrosyl-N-(2-((2-((1-carboxy-3-methylbutyl)amino)-2-oxo-1-(phenylmethyl)ethyl)thio)ethyl)-, (S-(R*,R*))-; L-Leucine, N,N-di-2-propenyl-L-tyrosylglycyl-(alphaS)-alpha-((2

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

638.8

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

21

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C34H46N4O6S
IUPAC Name: (2S)-2-[[(2S)-2-[2-[[2-[[(2S)-2-[bis(prop-2-enyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]ethylsulfanyl]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
Canonical SMILES: CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)SCCNC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)N(CC=C)CC=C
InChI: InChI=1S/C34H46N4O6S/c1-5-17-38(18-6-2)29(21-26-12-14-27(39)15-13-26)32(41)36-23-31(40)35-16-19-45-30(22-25-10-8-7-9-11-25)33(42)37-28(34(43)44)20-24(3)4/h5-15,24,28-30,39H,1-2,16-23H2,3-4H3,(H,35,40)(H,36,41)(H,37,42)(H,43,44)/t28-,29-,30-/m0/s1
InChIKey: CZRZYRKTYLLLRL-DTXPUJKBSA-N