SID22410860

ID: ALA3191116

Chembl Id: CHEMBL3191116

PubChem CID: 16238961

Max Phase: Preclinical

Molecular Formula: C19H20N6O2

Molecular Weight: 364.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/N=C(N)N)cc1OC

Standard InChI:  InChI=1S/C19H20N6O2/c1-26-16-9-8-13(10-17(16)27-2)18-14(11-22-23-19(20)21)12-25(24-18)15-6-4-3-5-7-15/h3-12H,1-2H3,(H4,20,21,23)/b22-11+

Standard InChI Key:  UAJVAORBEDZLAX-SSDVNMTOSA-N

Alternative Forms

1. Parent:

   

   ALA3191116

   2-[[3-(3,4-Dimethoxyphenyl)-1-phenyl-4-pyrazolyl]methylideneamino]guanidine

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: 364.41

Molecular Weight (Monoisotopic): 364.1648

AlogP: 2.16

#Rotatable Bonds: 6

Polar Surface Area: 113.04

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.28

CX LogP: 2.31

CX LogD: 2.31

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.40

Np Likeness Score: -1.39

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays