ID: ALA5194076

Max Phase: Preclinical

Molecular Formula: C31H39N5O4

Molecular Weight: 545.68

Representations

Canonical SMILES:  Cc1ccccc1CN(C(=O)CCN1CCN(C(=O)c2ccc(C(C)C)cc2)CC1)c1cn(C)c(=O)n(C)c1=O

Standard InChI:  InChI=1S/C31H39N5O4/c1-22(2)24-10-12-25(13-11-24)29(38)35-18-16-34(17-19-35)15-14-28(37)36(20-26-9-7-6-8-23(26)3)27-21-32(4)31(40)33(5)30(27)39/h6-13,21-22H,14-20H2,1-5H3

Standard InChI Key:  VTDXKJDPVHBNFM-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: 545.68

Molecular Weight (Monoisotopic): 545.3002

AlogP: 2.90

#Rotatable Bonds: 8

Polar Surface Area: 87.86

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.16

CX LogP: 3.29

CX LogD: 3.09

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.43

Np Likeness Score: -1.50

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