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

ID: ALA4435126

Chembl Id: CHEMBL4435126

PubChem CID: 155510891

Max Phase: Preclinical

Molecular Formula: C24H19FN2O5S

Molecular Weight: 466.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c(-c2cccc(N)c2)cc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12

Standard InChI:  InChI=1S/C24H19FN2O5S/c1-32-23-18-8-3-2-7-17(18)22(13-19(23)14-5-4-6-15(26)11-14)33(30,31)27-16-9-10-21(25)20(12-16)24(28)29/h2-13,27H,26H2,1H3,(H,28,29)

Standard InChI Key:  LVZZJVREPNSHHA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4435126

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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: 466.49

Molecular Weight (Monoisotopic): 466.0999

AlogP: 4.74

#Rotatable Bonds: 6

Polar Surface Area: 118.72

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.06

CX Basic pKa: 3.90

CX LogP: 2.91

CX LogD: 0.36

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.35

Np Likeness Score: -0.92

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