ID: ALA3112680

Max Phase: Preclinical

Molecular Formula: C17H18N2O2S

Molecular Weight: 314.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)Cc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1

Standard InChI:  InChI=1S/C17H18N2O2S/c1-13(2)11-14-7-9-15(10-8-14)22(20,21)19-12-18-16-5-3-4-6-17(16)19/h3-10,12-13H,11H2,1-2H3

Standard InChI Key:  AMZVKBFXYVXJBL-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: 314.41

Molecular Weight (Monoisotopic): 314.1089

AlogP: 3.47

#Rotatable Bonds: 4

Polar Surface Area: 51.96

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.30

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.74

Np Likeness Score: -1.24

References

1. Parajuli B, Fishel ML, Hurley TD..  (2014)  Selective ALDH3A1 inhibition by benzimidazole analogues increase mafosfamide sensitivity in cancer cells.,  57  (2): [PMID:24387105] [10.1021/jm401508p]

2.  (2016)  Regulators of aldehyde dehydrogenase ALDH3A1 and related therapeutic methods, 

Source

Source(2):

• Scientific Literature
• BindingDB Database