ID: ALA5171971

Max Phase: Preclinical

Molecular Formula: C30H36ClN5O4

Molecular Weight: 566.10

Representations

Canonical SMILES:  CC(C)c1ccc(C(=O)N2CCN(CCC(=O)N(Cc3ccccc3Cl)c3cn(C)c(=O)n(C)c3=O)CC2)cc1

Standard InChI:  InChI=1S/C30H36ClN5O4/c1-21(2)22-9-11-23(12-10-22)28(38)35-17-15-34(16-18-35)14-13-27(37)36(19-24-7-5-6-8-25(24)31)26-20-32(3)30(40)33(4)29(26)39/h5-12,20-21H,13-19H2,1-4H3

Standard InChI Key:  IFTFHGFCTBHESE-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: 566.10

Molecular Weight (Monoisotopic): 565.2456

AlogP: 3.24

#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: 7.12

CX LogP: 3.38

CX LogD: 3.20

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.42

Np Likeness Score: -1.63

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