ID: ALA607142

Max Phase: Preclinical

Molecular Formula: C20H19N3O5S3

Molecular Weight: 477.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1=O

Standard InChI:  InChI=1S/C20H19N3O5S3/c1-28-16-5-3-2-4-13(16)12-17-19(25)23(20(29)30-17)11-10-18(24)22-14-6-8-15(9-7-14)31(21,26)27/h2-9,12H,10-11H2,1H3,(H,22,24)(H2,21,26,27)/b17-12-

Standard InChI Key:  HUWZZKARTFEKPG-ATVHPVEESA-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: 477.59

Molecular Weight (Monoisotopic): 477.0487

AlogP: 2.57

#Rotatable Bonds: 7

Polar Surface Area: 118.80

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.27

CX Basic pKa:

CX LogP: 2.56

CX LogD: 2.56

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.46

Np Likeness Score: -2.13

References

1. Ko S, Lee MK, Shin D, Park H..  (2009)  Structure-based virtual screening approach to the discovery of novel inhibitors of factor-inhibiting HIF-1: identification of new chelating groups for the active-site ferrous ion.,  17  (22): [PMID:19822432] [10.1016/j.bmc.2009.09.034]

Source

Source(1):

• Scientific Literature