ID: ALA3212271

Max Phase: Preclinical

Molecular Formula: C19H22ClN9O3

Molecular Weight: 459.90

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nonc1-n1nnc(C(=O)N/N=C/c2cc(Cl)ccc2O)c1CN1CCCCCC1

Standard InChI:  InChI=1S/C19H22ClN9O3/c20-13-5-6-15(30)12(9-13)10-22-24-19(31)16-14(11-28-7-3-1-2-4-8-28)29(27-23-16)18-17(21)25-32-26-18/h5-6,9-10,30H,1-4,7-8,11H2,(H2,21,25)(H,24,31)/b22-10+

Standard InChI Key:  FALQRBNWRWSXQI-LSHDLFTRSA-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: 459.90

Molecular Weight (Monoisotopic): 459.1534

AlogP: 1.73

#Rotatable Bonds: 6

Polar Surface Area: 160.58

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.07

CX Basic pKa: 6.81

CX LogP: 2.20

CX LogD: 2.27

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.37

Np Likeness Score: -2.25

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays