ID: ALA5195968

Max Phase: Preclinical

Molecular Formula: C27H19N3O6S

Molecular Weight: 513.53

Representations

Canonical SMILES:  O=C(O)CN1C(=O)S/C(=C/c2ccc(OCc3nc4ccccc4c(=O)n3-c3ccccc3)cc2)C1=O

Standard InChI:  InChI=1S/C27H19N3O6S/c31-24(32)15-29-26(34)22(37-27(29)35)14-17-10-12-19(13-11-17)36-16-23-28-21-9-5-4-8-20(21)25(33)30(23)18-6-2-1-3-7-18/h1-14H,15-16H2,(H,31,32)/b22-14+

Standard InChI Key:  LVKFKUSHWUCWDP-HYARGMPZSA-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: 513.53

Molecular Weight (Monoisotopic): 513.0995

AlogP: 4.09

#Rotatable Bonds: 7

Polar Surface Area: 118.80

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.23

CX Basic pKa: 0.00

CX LogP: 3.75

CX LogD: 0.31

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.37

Np Likeness Score: -1.46

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