4-(2-nitrovinyl)phenyl 4-(2-aminoethylcarbamoyl)benzenesulfonate hydrochloride

ID: ALA485065

Chembl Id: CHEMBL485065

PubChem CID: 44576158

Max Phase: Preclinical

Molecular Formula: C17H18ClN3O6S

Molecular Weight: 391.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.NCCNC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1

Standard InChI:  InChI=1S/C17H17N3O6S.ClH/c18-10-11-19-17(21)14-3-7-16(8-4-14)27(24,25)26-15-5-1-13(2-6-15)9-12-20(22)23;/h1-9,12H,10-11,18H2,(H,19,21);1H/b12-9+;

Standard InChI Key:  BIEFIDOLFNKVHX-NBYYMMLRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 391.41

Molecular Weight (Monoisotopic): 391.0838

AlogP: 1.39

#Rotatable Bonds: 8

Polar Surface Area: 141.63

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.75

CX Basic pKa: 9.16

CX LogP: 1.63

CX LogD: -0.12

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.39

Np Likeness Score: -0.63

References

1. Chang CJ, Geahlen RL..  (1992)  Protein-tyrosine kinase inhibition: mechanism-based discovery of antitumor agents.,  55  (11): [PMID:1479375] [10.1021/np50089a001]

Source

Source(1):

• Scientific Literature