ID: ALA4444624

Max Phase: Preclinical

Molecular Formula: C25H26FNO5S

Molecular Weight: 471.55

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)c1cc(NS(=O)(=O)c2ccc(OCCC3CCCCC3)c3ccccc23)ccc1F

Standard InChI:  InChI=1S/C25H26FNO5S/c26-22-11-10-18(16-21(22)25(28)29)27-33(30,31)24-13-12-23(19-8-4-5-9-20(19)24)32-15-14-17-6-2-1-3-7-17/h4-5,8-13,16-17,27H,1-3,6-7,14-15H2,(H,28,29)

Standard InChI Key:  WPVBGDGDUFYIDJ-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: 471.55

Molecular Weight (Monoisotopic): 471.1516

AlogP: 5.83

#Rotatable Bonds: 8

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: 3.18

CX Basic pKa:

CX LogP: 5.57

CX LogD: 2.02

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -1.25

References

1. He Y, Dou H, Gao D, Wang T, Zhang M, Wang H, Li Y..  (2019)  Identification of new dual FABP4/5 inhibitors based on a naphthalene-1-sulfonamide FABP4 inhibitor.,  27  (19): [PMID:31420256] [10.1016/j.bmc.2019.07.031]

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