2-Fluoro-5-((4-methoxy-3-phenylnaphthalene)-1-sulfonamido)benzoic acid

ID: ALA4555281

Chembl Id: CHEMBL4555281

PubChem CID: 155556798

Max Phase: Preclinical

Molecular Formula: C24H18FNO5S

Molecular Weight: 451.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c(-c2ccccc2)cc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12

Standard InChI:  InChI=1S/C24H18FNO5S/c1-31-23-18-10-6-5-9-17(18)22(14-19(23)15-7-3-2-4-8-15)32(29,30)26-16-11-12-21(25)20(13-16)24(27)28/h2-14,26H,1H3,(H,27,28)

Standard InChI Key:  OYYORPFJWPWJGK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4555281

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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: 451.48

Molecular Weight (Monoisotopic): 451.0890

AlogP: 5.15

#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: 4.74

CX LogD: 1.17

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: -0.90

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