SID493115

ID: ALA1978512

Chembl Id: CHEMBL1978512

PubChem CID: 362612

Max Phase: Preclinical

Molecular Formula: C19H21N3O2

Molecular Weight: 323.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1NC(=O)C(C)C(c2ccccc2)N(N=O)C1c1ccccc1

Standard InChI:  InChI=1S/C19H21N3O2/c1-13-17(15-9-5-3-6-10-15)22(21-24)18(14(2)20-19(13)23)16-11-7-4-8-12-16/h3-14,17-18H,1-2H3,(H,20,23)

Standard InChI Key:  NGMGPYNQJAKUED-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1978512

   3,6-Dimethyl-1-nitroso-2,7-diphenyl-1,4-diazepan-5-one

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: 323.40

Molecular Weight (Monoisotopic): 323.1634

AlogP: 3.61

#Rotatable Bonds: 3

Polar Surface Area: 61.77

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.70

CX LogP: 3.53

CX LogD: 3.53

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.88

Np Likeness Score: 0.23

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays