ID: ALA5207816

Max Phase: Preclinical

Molecular Formula: C26H28N4O2S

Molecular Weight: 460.60

Representations

Canonical SMILES:  CCC(SC1=Nc2ccccc2C2=NC(C(C)CC)C(=O)N12)C(=O)N1CCc2ccccc21

Standard InChI:  InChI=1S/C26H28N4O2S/c1-4-16(3)22-25(32)30-23(28-22)18-11-7-8-12-19(18)27-26(30)33-21(5-2)24(31)29-15-14-17-10-6-9-13-20(17)29/h6-13,16,21-22H,4-5,14-15H2,1-3H3

Standard InChI Key:  YPVIWWOVQLNSNQ-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: 460.60

Molecular Weight (Monoisotopic): 460.1933

AlogP: 4.79

#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: 10.13

CX Basic pKa: 2.02

CX LogP: 5.70

CX LogD: 5.70

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.64

Np Likeness Score: -0.72

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