ID: ALA5269115

Max Phase: Preclinical

Molecular Formula: C28H24F3N3O5S

Molecular Weight: 571.58

Representations

Canonical SMILES:  COc1ccc(S(=O)(=O)N(Cc2ccccn2)c2c(C)cc(-c3cccc(C(F)(F)F)c3)cc2C(=O)NO)cc1

Standard InChI:  InChI=1S/C28H24F3N3O5S/c1-18-14-20(19-6-5-7-21(15-19)28(29,30)31)16-25(27(35)33-36)26(18)34(17-22-8-3-4-13-32-22)40(37,38)24-11-9-23(39-2)10-12-24/h3-16,36H,17H2,1-2H3,(H,33,35)

Standard InChI Key:  HJPPIRCRVNMSQH-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 571.58

Molecular Weight (Monoisotopic): 571.1389

AlogP: 5.60

#Rotatable Bonds: 8

Polar Surface Area: 108.83

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.88

CX Basic pKa: 4.10

CX LogP: 5.00

CX LogD: 4.99

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: -1.44

References

1. Mondal S, Adhikari N, Banerjee S, Amin SA, Jha T..  (2020)  Matrix metalloproteinase-9 (MMP-9) and its inhibitors in cancer: A minireview.,  194  [PMID:32224379] [10.1016/j.ejmech.2020.112260]

Source

Source(1):

• Scientific Literature