4-((4-(benzo[d]thiazol-2-yl)piperazin-1-yl)sulfonyl)-N-hydroxybenzamide

ID: ALA5269475

Chembl Id: CHEMBL5269475

Max Phase: Preclinical

Molecular Formula: C18H18N4O4S2

Molecular Weight: 418.50

Names and Identifiers

Canonical SMILES:  O=C(NO)c1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1

Standard InChI:  InChI=1S/C18H18N4O4S2/c23-17(20-24)13-5-7-14(8-6-13)28(25,26)22-11-9-21(10-12-22)18-19-15-3-1-2-4-16(15)27-18/h1-8,24H,9-12H2,(H,20,23)

Standard InChI Key:  YNNLGQPLZUUWST-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269475

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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: 418.50

Molecular Weight (Monoisotopic): 418.0769

AlogP: 1.93

#Rotatable Bonds: 4

Polar Surface Area: 102.84

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.91

CX Basic pKa: 2.53

CX LogP: 2.44

CX LogD: 2.42

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: -2.30

References

1. Ammazzalorso A, Carradori S, Amoroso R, Fernández IF..  (2020)  2-substituted benzothiazoles as antiproliferative agents: Novel insights on structure-activity relationships.,  207  [PMID:32898763] [10.1016/j.ejmech.2020.112762]

Source

Source(1):

• Scientific Literature