SID26667314

ID: ALA2369297

Chembl Id: CHEMBL2369297

Cas Number: 302802-21-7

PubChem CID: 6401658

Max Phase: Preclinical

Molecular Formula: C15H19N5

Molecular Weight: 269.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(N/N=C(\C#N)C(=N)N2CCCCC2)cc1

Standard InChI:  InChI=1S/C15H19N5/c1-12-5-7-13(8-6-12)18-19-14(11-16)15(17)20-9-3-2-4-10-20/h5-8,17-18H,2-4,9-10H2,1H3/b17-15?,19-14+

Standard InChI Key:  SIEYPLBBVFUPJU-LVMDTKJSSA-N

Alternative Forms

1. Parent:

   

   ALA2369297

   (1E)-2-imino-N-(4-methylanilino)-2-piperidin-1-ylethanimidoyl cyanide

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: 269.35

Molecular Weight (Monoisotopic): 269.1640

AlogP: 2.75

#Rotatable Bonds: 3

Polar Surface Area: 75.27

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.37

CX Basic pKa: 6.03

CX LogP: 3.53

CX LogD: 3.51

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.50

Np Likeness Score: -1.10

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays