ID: ALA4212457

Max Phase: Preclinical

Molecular Formula: C25H28N4O2S

Molecular Weight: 448.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(SC1=Nc2ccccc2C2=NC(C(C)CC)C(=O)N12)C(=O)Nc1ccccc1C

Standard InChI:  InChI=1S/C25H28N4O2S/c1-5-15(3)21-24(31)29-22(28-21)17-12-8-10-14-19(17)27-25(29)32-20(6-2)23(30)26-18-13-9-7-11-16(18)4/h7-15,20-21H,5-6H2,1-4H3,(H,26,30)

Standard InChI Key:  HTFJGDBBWXQQCN-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: 448.59

Molecular Weight (Monoisotopic): 448.1933

AlogP: 5.15

#Rotatable Bonds: 6

Polar Surface Area: 74.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.13

CX Basic pKa: 1.98

CX LogP: 6.31

CX LogD: 6.31

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.66

Np Likeness Score: -0.96

References

1. Yang SM, Martinez NJ, Yasgar A, Danchik C, Johansson C, Wang Y, Baljinnyam B, Wang AQ, Xu X, Shah P, Cheff D, Wang XS, Roth J, Lal-Nag M, Dunford JE, Oppermann U, Vasiliou V, Simeonov A, Jadhav A, Maloney DJ..  (2018)  Discovery of Orally Bioavailable, Quinoline-Based Aldehyde Dehydrogenase 1A1 (ALDH1A1) Inhibitors with Potent Cellular Activity.,  61  (11): [PMID:29767973] [10.1021/acs.jmedchem.8b00270]

2. 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