SID17507622

ID: ALA2007601

Chembl Id: CHEMBL2007601

PubChem CID: 135498029

Max Phase: Preclinical

Molecular Formula: C21H18N6O

Molecular Weight: 370.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2ccccc2)n(-c2cc(N/N=C/c3ccccc3O)ncn2)n1

Standard InChI:  InChI=1S/C21H18N6O/c1-15-11-18(16-7-3-2-4-8-16)27(26-15)21-12-20(22-14-23-21)25-24-13-17-9-5-6-10-19(17)28/h2-14,28H,1H3,(H,22,23,25)/b24-13+

Standard InChI Key:  PEPONRUNOJOGCB-ZMOGYAJESA-N

Alternative Forms

1. Parent:

   

   ALA2007601

   ---

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: 370.42

Molecular Weight (Monoisotopic): 370.1542

AlogP: 3.79

#Rotatable Bonds: 5

Polar Surface Area: 88.22

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.76

CX Basic pKa: 4.11

CX LogP: 4.55

CX LogD: 4.53

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.41

Np Likeness Score: -1.57

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays