ID: ALA4280900

Max Phase: Preclinical

Molecular Formula: C31H26N2O3

Molecular Weight: 474.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1ccccc1OCC(=O)O

Standard InChI:  InChI=1S/C31H26N2O3/c1-2-26-30(22-13-5-3-6-14-22)31(23-15-7-4-8-16-23)32-33(26)27-19-11-9-17-24(27)25-18-10-12-20-28(25)36-21-29(34)35/h3-20H,2,21H2,1H3,(H,34,35)

Standard InChI Key:  QOZQWDYXMBAUNZ-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: 474.56

Molecular Weight (Monoisotopic): 474.1943

AlogP: 6.90

#Rotatable Bonds: 8

Polar Surface Area: 64.35

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.04

CX Basic pKa: 1.69

CX LogP: 7.43

CX LogD: 4.29

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.27

Np Likeness Score: -0.56

References

1. Gao DD, Dou HX, Su HX, Zhang MM, Wang T, Liu QF, Cai HY, Ding HP, Yang Z, Zhu WL, Xu YC, Wang HY, Li YX..  (2018)  From hit to lead: Structure-based discovery of naphthalene-1-sulfonamide derivatives as potent and selective inhibitors of fatty acid binding protein 4.,  154  [PMID:29775936] [10.1016/j.ejmech.2018.05.007]

2. He YL, Chen MT, Wang T, Zhang MM, Li YX, Wang HY, Ding N..  (2021)  Development of FABP4/5 inhibitors with potential therapeutic effect on type 2 Diabetes Mellitus.,  224  [PMID:34332399] [10.1016/j.ejmech.2021.113720]

Source

Source(1):

• Scientific Literature