ID: ALA3112683

Max Phase: Preclinical

Molecular Formula: C19H19ClN2O2S

Molecular Weight: 374.89

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(c1ccc(Cl)cc1)n1c(C2CCCCC2)nc2ccccc21

Standard InChI:  InChI=1S/C19H19ClN2O2S/c20-15-10-12-16(13-11-15)25(23,24)22-18-9-5-4-8-17(18)21-19(22)14-6-2-1-3-7-14/h4-5,8-14H,1-3,6-7H2

Standard InChI Key:  RRECQKKYBHUEDJ-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: 374.89

Molecular Weight (Monoisotopic): 374.0856

AlogP: 4.97

#Rotatable Bonds: 3

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: 2.68

CX LogP: 5.03

CX LogD: 5.03

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.65

Np Likeness Score: -1.36

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]

Source

Source(1):

• Scientific Literature