SID24275677

ID: ALA1360857

Chembl Id: CHEMBL1360857

PubChem CID: 2963469

Max Phase: Preclinical

Molecular Formula: C22H19N3O3

Molecular Weight: 373.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)c1ccc(NC(=O)CC2Nc3cccc4cccc(c34)NC2=O)cc1

Standard InChI:  InChI=1S/C22H19N3O3/c1-13(26)14-8-10-16(11-9-14)23-20(27)12-19-22(28)25-18-7-3-5-15-4-2-6-17(24-19)21(15)18/h2-11,19,24H,12H2,1H3,(H,23,27)(H,25,28)

Standard InChI Key:  RBARIEGZHRPAKA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1360857

   N-(4-acetylphenyl)-2-(3-oxo-1,2,3,4-tetrahydronaphtho[1,8-ef][1,4]diazepin-2-yl)acetamide

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: 373.41

Molecular Weight (Monoisotopic): 373.1426

AlogP: 3.80

#Rotatable Bonds: 4

Polar Surface Area: 87.30

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.55

CX Basic pKa: 1.29

CX LogP: 2.29

CX LogD: 2.29

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.61

Np Likeness Score: -0.70

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays