SID26661943

ID: ALA1973571

Chembl Id: CHEMBL1973571

PubChem CID: 6868898

Max Phase: Preclinical

Molecular Formula: C15H17N3O2

Molecular Weight: 271.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1occc1C(=O)N/N=C/c1ccc(N(C)C)cc1

Standard InChI:  InChI=1S/C15H17N3O2/c1-11-14(8-9-20-11)15(19)17-16-10-12-4-6-13(7-5-12)18(2)3/h4-10H,1-3H3,(H,17,19)/b16-10+

Standard InChI Key:  LIUDZNAFBRMBNI-MHWRWJLKSA-N

Alternative Forms

1. Parent:

   

   ALA1973571

   2-Methyl-furan-3-carboxylic acid [1-(4-dimethylamino-phenyl)-meth-(E)-ylidene]-hydrazide

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: 271.32

Molecular Weight (Monoisotopic): 271.1321

AlogP: 2.42

#Rotatable Bonds: 4

Polar Surface Area: 57.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.42

CX Basic pKa: 4.19

CX LogP: 2.41

CX LogD: 2.41

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.69

Np Likeness Score: -1.94

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays