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

ID: ALA4548608

Chembl Id: CHEMBL4548608

PubChem CID: 155549399

Max Phase: Preclinical

Molecular Formula: C22H16FNO6S

Molecular Weight: 441.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c(-c2ccoc2)cc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12

Standard InChI:  InChI=1S/C22H16FNO6S/c1-29-21-16-5-3-2-4-15(16)20(11-17(21)13-8-9-30-12-13)31(27,28)24-14-6-7-19(23)18(10-14)22(25)26/h2-12,24H,1H3,(H,25,26)

Standard InChI Key:  YOPIJXGDCFXWKX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4548608

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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: 441.44

Molecular Weight (Monoisotopic): 441.0682

AlogP: 4.75

#Rotatable Bonds: 6

Polar Surface Area: 105.84

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.18

CX Basic pKa:

CX LogP: 3.88

CX LogD: 0.31

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -0.77

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