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

ID: ALA4462794

Chembl Id: CHEMBL4462794

PubChem CID: 155529060

Max Phase: Preclinical

Molecular Formula: C22H16FN3O5S

Molecular Weight: 453.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c(-c2cncnc2)cc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12

Standard InChI:  InChI=1S/C22H16FN3O5S/c1-31-21-16-5-3-2-4-15(16)20(9-17(21)13-10-24-12-25-11-13)32(29,30)26-14-6-7-19(23)18(8-14)22(27)28/h2-12,26H,1H3,(H,27,28)

Standard InChI Key:  HXAWMKPTZLUDOI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4462794

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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: 453.45

Molecular Weight (Monoisotopic): 453.0795

AlogP: 3.94

#Rotatable Bonds: 6

Polar Surface Area: 118.48

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.19

CX Basic pKa: 1.08

CX LogP: 2.82

CX LogD: -0.75

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: -1.10

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