N-hydroxy-1-((4-methoxyphenyl)sulfonyl)-4-(pyridin-3-yl)piperazine-2-carboxamide

ID: ALA5283286

Chembl Id: CHEMBL5283286

Max Phase: Preclinical

Molecular Formula: C17H20N4O5S

Molecular Weight: 392.44

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N2CCN(c3cccnc3)CC2C(=O)NO)cc1

Standard InChI:  InChI=1S/C17H20N4O5S/c1-26-14-4-6-15(7-5-14)27(24,25)21-10-9-20(12-16(21)17(22)19-23)13-3-2-8-18-11-13/h2-8,11,16,23H,9-10,12H2,1H3,(H,19,22)

Standard InChI Key:  LHPNKVRYCBRQPZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5283286

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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

Calculated Properties

Molecular Weight: 392.44

Molecular Weight (Monoisotopic): 392.1154

AlogP: 0.48

#Rotatable Bonds: 5

Polar Surface Area: 112.07

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.70

CX Basic pKa: 5.57

CX LogP: 0.27

CX LogD: 0.24

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.56

Np Likeness Score: -1.64

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