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4-Methylcarbamoyl-benzenesulfonic acid 4-(2-nitro-vinyl)-phenyl ester

ID: ALA74432

Chembl Id: CHEMBL74432

PubChem CID: 14862533

Max Phase: Preclinical

Molecular Formula: C16H14N2O6S

Molecular Weight: 362.36

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

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

Standard InChI: InChI=1S/C16H14N2O6S/c1-17-16(19)13-4-8-15(9-5-13)25(22,23)24-14-6-2-12(3-7-14)10-11-18(20)21/h2-11H,1H3,(H,17,19)/b11-10+

Standard InChI Key: IVVVNPXXLPLCJM-ZHACJKMWSA-N

Parent:

ALA74432
4-(2-Nitrovinyl)phenyl 4-(methylcarbamoyl)benzenesulfonate

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ABL1 Tclin Tyrosine-protein kinase ABL (162 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ABL Tyrosine-protein kinase V-ABL (68 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 362.36	Molecular Weight (Monoisotopic): 362.0573	AlogP: 2.06	#Rotatable Bonds: 6
Polar Surface Area: 115.61	Molecular Species: NEUTRAL	HBA: 6	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.67	CX Basic pKa: ┄	CX LogP: 2.43	CX LogD: 2.43
Aromatic Rings: 2	Heavy Atoms: 25	QED Weighted: 0.48	Np Likeness Score: -0.65

1. Traxler PM, Wacker O, Bach HL, Geissler JF, Kump W, Meyer T, Regenass U, Roesel JL, Lydon N.. (1991) Sulfonylbenzoyl-nitrostyrenes: potential bisubstrate type inhibitors of the EGF-receptor tyrosine protein kinase., 34 (8): [PMID:1652014] [10.1021/jm00112a003]
2. Chang CJ, Geahlen RL.. (1992) Protein-tyrosine kinase inhibition: mechanism-based discovery of antitumor agents., 55 (11): [PMID:1479375] [10.1021/np50089a001]

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