5-((4-(Adamantan-1-ylmethoxy)naphthalene)-1-sulfonamido)-2-fluorobenzoic acid

ID: ALA4461519

Chembl Id: CHEMBL4461519

PubChem CID: 155528528

Max Phase: Preclinical

Molecular Formula: C28H28FNO5S

Molecular Weight: 509.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cc(NS(=O)(=O)c2ccc(OCC34CC5CC(CC(C5)C3)C4)c3ccccc23)ccc1F

Standard InChI:  InChI=1S/C28H28FNO5S/c29-24-6-5-20(12-23(24)27(31)32)30-36(33,34)26-8-7-25(21-3-1-2-4-22(21)26)35-16-28-13-17-9-18(14-28)11-19(10-17)15-28/h1-8,12,17-19,30H,9-11,13-16H2,(H,31,32)

Standard InChI Key:  XAIGCAXALCPLFM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4461519

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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: 509.60

Molecular Weight (Monoisotopic): 509.1672

AlogP: 6.07

#Rotatable Bonds: 7

Polar Surface Area: 92.70

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.18

CX Basic pKa:

CX LogP: 5.52

CX LogD: 1.96

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.40

Np Likeness Score: -1.07

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