5-((4-(3-Cyclohexylpropoxy)naphthalene)-1-sulfonamido)-2-fluorobenzoic acid

ID: ALA4449070

Chembl Id: CHEMBL4449070

PubChem CID: 155520458

Max Phase: Preclinical

Molecular Formula: C26H28FNO5S

Molecular Weight: 485.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cc(NS(=O)(=O)c2ccc(OCCCC3CCCCC3)c3ccccc23)ccc1F

Standard InChI:  InChI=1S/C26H28FNO5S/c27-23-13-12-19(17-22(23)26(29)30)28-34(31,32)25-15-14-24(20-10-4-5-11-21(20)25)33-16-6-9-18-7-2-1-3-8-18/h4-5,10-15,17-18,28H,1-3,6-9,16H2,(H,29,30)

Standard InChI Key:  ULJCSPAOYXUFFB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4449070

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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: 485.58

Molecular Weight (Monoisotopic): 485.1672

AlogP: 6.22

#Rotatable Bonds: 9

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: 6.02

CX LogD: 2.46

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: -1.12

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