SID92763872

ID: ALA1190214

Chembl Id: CHEMBL1190214

Max Phase: Preclinical

Molecular Formula: C19H15N5O

Molecular Weight: 329.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(N)c1ccc(/N=N/c2c(O)ccc3c2[nH]c2ccccc23)cc1

Standard InChI:  InChI=1S/C19H15N5O/c20-19(21)11-5-7-12(8-6-11)23-24-18-16(25)10-9-14-13-3-1-2-4-15(13)22-17(14)18/h1-10,22,25H,(H3,20,21)/b24-23+

Standard InChI Key:  NKCSZKQZGVWLRM-WCWDXBQESA-N

Alternative Forms

1. Alternative Forms:

   

   ALA1190214

   ---

2. Parent:

   

   ALA1190214

   ---

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: 329.36

Molecular Weight (Monoisotopic): 329.1277

AlogP: 4.73

#Rotatable Bonds: 3

Polar Surface Area: 110.61

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.66

CX Basic pKa: 10.95

CX LogP: 3.75

CX LogD: 1.73

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.25

Np Likeness Score: 0.02

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays