ID: ALA3144706

Max Phase: Preclinical

Molecular Formula: C24H21N5O3S

Molecular Weight: 459.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2csc(-n3[nH]c(C)c(C(c4ccccc4)C(C#N)C(N)=O)c3=O)n2)cc1

Standard InChI:  InChI=1S/C24H21N5O3S/c1-14-20(21(18(12-25)22(26)30)16-6-4-3-5-7-16)23(31)29(28-14)24-27-19(13-33-24)15-8-10-17(32-2)11-9-15/h3-11,13,18,21,28H,1-2H3,(H2,26,30)

Standard InChI Key:  STVVMQJSKLQUPQ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 459.53

Molecular Weight (Monoisotopic): 459.1365

AlogP: 3.36

#Rotatable Bonds: 7

Polar Surface Area: 126.79

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.56

CX Basic pKa: 0.38

CX LogP: 2.87

CX LogD: 2.11

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: -1.05

References

1. Yamazaki K, Kusunose N, Fujita K, Sato H, Asano S, Dan A, Kanaoka M..  (2006)  Identification of phosphodiesterase-1 and 5 dual inhibitors by a ligand-based virtual screening optimized for lead evolution.,  16  (5): [PMID:16337379] [10.1016/j.bmcl.2005.11.046]

Source

Source(1):

• Scientific Literature