ID: ALA4864312

Max Phase: Preclinical

Molecular Formula: C26H21F2NO5S

Molecular Weight: 497.52

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1c(-c2ccc(F)cc2C)cc(S(=O)(=O)Nc2ccc(F)c(CC(=O)O)c2)c2ccccc12

Standard InChI:  InChI=1S/C26H21F2NO5S/c1-15-11-17(27)7-9-19(15)22-14-24(20-5-3-4-6-21(20)26(22)34-2)35(32,33)29-18-8-10-23(28)16(12-18)13-25(30)31/h3-12,14,29H,13H2,1-2H3,(H,30,31)

Standard InChI Key:  YJCBZFOQHODYOB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 497.52

Molecular Weight (Monoisotopic): 497.1109

AlogP: 5.53

#Rotatable Bonds: 7

Polar Surface Area: 92.70

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.62

CX Basic pKa:

CX LogP: 5.38

CX LogD: 1.92

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: -0.89

References

1. 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