ID: ALA4851660

Max Phase: Preclinical

Molecular Formula: C23H14ClF2NO4S

Molecular Weight: 473.88

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)c1cc(NS(=O)(=O)c2ccc(-c3ccc(F)cc3Cl)c3ccccc23)ccc1F

Standard InChI:  InChI=1S/C23H14ClF2NO4S/c24-20-11-13(25)5-7-17(20)16-8-10-22(18-4-2-1-3-15(16)18)32(30,31)27-14-6-9-21(26)19(12-14)23(28)29/h1-12,27H,(H,28,29)

Standard InChI Key:  HHSDIPPODRKHLI-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: 473.88

Molecular Weight (Monoisotopic): 473.0300

AlogP: 5.94

#Rotatable Bonds: 5

Polar Surface Area: 83.47

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.18

CX Basic pKa:

CX LogP: 5.64

CX LogD: 2.02

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -1.64

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