ID: ALA5284688

Max Phase: Preclinical

Molecular Formula: C16H24N2O5S

Molecular Weight: 356.44

Representations

Canonical SMILES:  COc1ccc(S(=O)(=O)N2CCCC(C)(C)CC2C(=O)NO)cc1

Standard InChI:  InChI=1S/C16H24N2O5S/c1-16(2)9-4-10-18(14(11-16)15(19)17-20)24(21,22)13-7-5-12(23-3)6-8-13/h5-8,14,20H,4,9-11H2,1-3H3,(H,17,19)

Standard InChI Key:  WMYJDFANEQLDGP-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: 356.44

Molecular Weight (Monoisotopic): 356.1406

AlogP: 1.77

#Rotatable Bonds: 4

Polar Surface Area: 95.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.71

CX Basic pKa:

CX LogP: 1.63

CX LogD: 1.61

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: -0.65

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