ID: ALA5195447

Max Phase: Preclinical

Molecular Formula: C25H28N4O2S

Molecular Weight: 448.59

Representations

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

Standard InChI:  InChI=1S/C25H28N4O2S/c1-4-20(23(30)28-14-13-16-9-5-8-12-19(16)28)32-25-26-18-11-7-6-10-17(18)22-27-21(15(2)3)24(31)29(22)25/h5-12,15-16,19-21H,4,13-14H2,1-3H3

Standard InChI Key:  JPGXVGCPYIKTJV-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: 448.59

Molecular Weight (Monoisotopic): 448.1933

AlogP: 4.16

#Rotatable Bonds: 4

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: 10.17

CX Basic pKa: 2.10

CX LogP: 4.68

CX LogD: 4.68

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.69

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