5-((3-(3,4-Difluorophenyl)-4-methoxynaphthalene)-1-sulfonamido)-2-fluorobenzoic acid

ID: ALA4435365

Chembl Id: CHEMBL4435365

PubChem CID: 155511415

Max Phase: Preclinical

Molecular Formula: C24H16F3NO5S

Molecular Weight: 487.46

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H16F3NO5S/c1-33-23-16-5-3-2-4-15(16)22(12-17(23)13-6-8-20(26)21(27)10-13)34(31,32)28-14-7-9-19(25)18(11-14)24(29)30/h2-12,28H,1H3,(H,29,30)

Standard InChI Key:  SPOFGYMRAHKMQE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4435365

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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: 487.46

Molecular Weight (Monoisotopic): 487.0701

AlogP: 5.43

#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: 5.03

CX LogD: 1.46

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -1.03

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