ID: ALA1324227

Max Phase: Preclinical

Molecular Formula: C22H13N5O3

Molecular Weight: 395.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccc(N2C(=O)[C@@H]3C(C(=O)c4ccc5ccccc5n4)=NN[C@@H]3C2=O)cc1

Standard InChI:  InChI=1S/C22H13N5O3/c23-11-12-5-8-14(9-6-12)27-21(29)17-18(25-26-19(17)22(27)30)20(28)16-10-7-13-3-1-2-4-15(13)24-16/h1-10,17,19,26H/t17-,19+/m1/s1

Standard InChI Key:  XZQXLMOGBXORHQ-MJGOQNOKSA-N

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

Properties

Molecular Weight: 395.38

Molecular Weight (Monoisotopic): 395.1018

AlogP: 1.81

#Rotatable Bonds: 3

Polar Surface Area: 115.52

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.49

CX Basic pKa: 0.20

CX LogP: 2.81

CX LogD: 2.81

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -1.15

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays