Details of the Drug

General Information of Drug (ID: DM0PQ37)

Drug Name

ICI 200,880

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

687.1

Logarithm of the Partition Coefficient (xlogp)

5.5

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C30H34ClF3N4O7S
IUPAC Name: 4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carbonyl]amino]butan-2-yl]benzene-1,4-dicarboxamide
Canonical SMILES: CC(C)[C@@H](C(=O)NC(=O)[C@@H]1CCCN1C(C(C)C)C(=O)C(F)(F)F)NC(=O)C2=CC=C(C=C2)C(=O)NS(=O)(=O)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C30H34ClF3N4O7S/c1-16(2)23(29(43)36-28(42)22-6-5-15-38(22)24(17(3)4)25(39)30(32,33)34)35-26(40)18-7-9-19(10-8-18)27(41)37-46(44,45)21-13-11-20(31)12-14-21/h7-14,16-17,22-24H,5-6,15H2,1-4H3,(H,35,40)(H,37,41)(H,36,42,43)/t22-,23-,24?/m0/s1
InChIKey: SMCMGLCPSSSOQE-NTZARQNWSA-N