ID: ALA5203002

Max Phase: Preclinical

Molecular Formula: C26H30N4O2S

Molecular Weight: 462.62

Representations

Canonical SMILES:  CCC(SC1=Nc2ccccc2C2=NC(CC(C)C)C(=O)N12)C(=O)N1CCC2C=CC=CC21

Standard InChI:  InChI=1S/C26H30N4O2S/c1-4-22(25(32)29-14-13-17-9-5-8-12-21(17)29)33-26-28-19-11-7-6-10-18(19)23-27-20(15-16(2)3)24(31)30(23)26/h5-12,16-17,20-22H,4,13-15H2,1-3H3

Standard InChI Key:  SKVFURMNSVKXFK-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 462.62

Molecular Weight (Monoisotopic): 462.2089

AlogP: 4.55

#Rotatable Bonds: 5

Polar Surface Area: 65.34

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.97

CX Basic pKa: 2.20

CX LogP: 5.05

CX LogD: 5.04

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.65

Np Likeness Score: -0.26

References

1. Li B, Yang K, Liang D, Jiang C, Ma Z..  (2021)  Discovery and development of selective aldehyde dehydrogenase 1A1 (ALDH1A1) inhibitors.,  209  [PMID:33328099] [10.1016/j.ejmech.2020.112940]

Source

Source(1):

• Scientific Literature