2-Fluoro-5-((3-(4-fluorophenyl)-4-methoxynaphthalene)-1-sulfonamido)benzoic acid

ID: ALA4531350

Chembl Id: CHEMBL4531350

PubChem CID: 155546393

Max Phase: Preclinical

Molecular Formula: C24H17F2NO5S

Molecular Weight: 469.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c(-c2ccc(F)cc2)cc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12

Standard InChI:  InChI=1S/C24H17F2NO5S/c1-32-23-18-5-3-2-4-17(18)22(13-19(23)14-6-8-15(25)9-7-14)33(30,31)27-16-10-11-21(26)20(12-16)24(28)29/h2-13,27H,1H3,(H,28,29)

Standard InChI Key:  ORFSPUZQWFANQP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4531350

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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: 469.47

Molecular Weight (Monoisotopic): 469.0796

AlogP: 5.29

#Rotatable Bonds: 6

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: 4.88

CX LogD: 1.32

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.40

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