5-((4-(Cycloheptyloxy)naphthalene)-1-sulfonamido)-2-fluorobenzoic acid

ID: ALA4457434

Chembl Id: CHEMBL4457434

PubChem CID: 155525963

Max Phase: Preclinical

Molecular Formula: C24H24FNO5S

Molecular Weight: 457.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cc(NS(=O)(=O)c2ccc(OC3CCCCCC3)c3ccccc23)ccc1F

Standard InChI:  InChI=1S/C24H24FNO5S/c25-21-12-11-16(15-20(21)24(27)28)26-32(29,30)23-14-13-22(18-9-5-6-10-19(18)23)31-17-7-3-1-2-4-8-17/h5-6,9-15,17,26H,1-4,7-8H2,(H,27,28)

Standard InChI Key:  FYSACKKXGDQYTL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4457434

   ---

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: 457.52

Molecular Weight (Monoisotopic): 457.1359

AlogP: 5.58

#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: 5.34

CX LogD: 1.78

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: -1.09

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