ID: ALA3314190

Max Phase: Preclinical

Molecular Formula: C23H21N5O5S

Molecular Weight: 479.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2nnc(NC(=O)CN3C(=O)S/C(=C\c4ccc(N(C)C)cc4)C3=O)o2)cc1

Standard InChI:  InChI=1S/C23H21N5O5S/c1-27(2)16-8-4-14(5-9-16)12-18-21(30)28(23(31)34-18)13-19(29)24-22-26-25-20(33-22)15-6-10-17(32-3)11-7-15/h4-12H,13H2,1-3H3,(H,24,26,29)/b18-12-

Standard InChI Key:  OHPAHWWYIRVKKX-PDGQHHTCSA-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: 479.52

Molecular Weight (Monoisotopic): 479.1263

AlogP: 3.49

#Rotatable Bonds: 7

Polar Surface Area: 117.87

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.08

CX Basic pKa: 4.54

CX LogP: 2.63

CX LogD: 2.18

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.51

Np Likeness Score: -2.05

References

1. Avdieiev S, Gera L, Havrylyuk D, Hodges RS, Lesyk R, Ribrag V, Vassetzky Y, Kavsan V..  (2014)  Bradykinin antagonists and thiazolidinone derivatives as new potential anti-cancer compounds.,  22  (15): [PMID:25012567] [10.1016/j.bmc.2014.06.046]

Source

Source(1):

• Scientific Literature