2-Fluoro-5-((4-methoxy-3-(pyridin-4-yl)naphthalene)-1-sulfonamido)benzoic acid

ID: ALA4564554

Chembl Id: CHEMBL4564554

PubChem CID: 155559803

Max Phase: Preclinical

Molecular Formula: C23H17FN2O5S

Molecular Weight: 452.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c(-c2ccncc2)cc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12

Standard InChI:  InChI=1S/C23H17FN2O5S/c1-31-22-17-5-3-2-4-16(17)21(13-18(22)14-8-10-25-11-9-14)32(29,30)26-15-6-7-20(24)19(12-15)23(27)28/h2-13,26H,1H3,(H,27,28)

Standard InChI Key:  OHQYMOYKHHFNOX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4564554

   ---

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

Calculated Properties

Molecular Weight: 452.46

Molecular Weight (Monoisotopic): 452.0842

AlogP: 4.55

#Rotatable Bonds: 6

Polar Surface Area: 105.59

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.16

CX Basic pKa: 4.54

CX LogP: 2.43

CX LogD: 0.04

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -1.01

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]

Source

Source(1):

• Scientific Literature