ID: ALA3214091

Max Phase: Preclinical

Molecular Formula: C18H21ClN4O3

Molecular Weight: 376.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=N\Nc1cccc(Cl)c1)C1(C)N(O)C(C)(C)C(c2ccco2)=[N+]1[O-]

Standard InChI:  InChI=1S/C18H21ClN4O3/c1-12(20-21-14-8-5-7-13(19)11-14)18(4)22(24)16(15-9-6-10-26-15)17(2,3)23(18)25/h5-11,21,25H,1-4H3/b20-12+

Standard InChI Key:  HXARHUDICHAQPE-UDWIEESQSA-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: 376.84

Molecular Weight (Monoisotopic): 376.1302

AlogP: 3.92

#Rotatable Bonds: 4

Polar Surface Area: 87.07

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -5.01

CX Basic pKa: 2.38

CX LogP: 0.45

CX LogD: 2.79

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.37

Np Likeness Score: -0.86

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays