ID: ALA4515058

Max Phase: Preclinical

Molecular Formula: C24H16ClF2NO5S

Molecular Weight: 503.91

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1c(-c2ccc(F)c(Cl)c2)cc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12

Standard InChI:  InChI=1S/C24H16ClF2NO5S/c1-33-23-16-5-3-2-4-15(16)22(12-17(23)13-6-8-21(27)19(25)10-13)34(31,32)28-14-7-9-20(26)18(11-14)24(29)30/h2-12,28H,1H3,(H,29,30)

Standard InChI Key:  OJLGXGSVDIAZEG-UHFFFAOYSA-N

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

Properties

Molecular Weight: 503.91

Molecular Weight (Monoisotopic): 503.0406

AlogP: 5.95

#Rotatable Bonds: 6

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: 5.49

CX LogD: 1.92

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.34

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