2-(methyl(4-phenyl-3H-benzo[b][1,4]diazepin-2-yl)amino)ethanol

ID: ALA3247293

Chembl Id: CHEMBL3247293

PubChem CID: 12440715

Max Phase: Preclinical

Molecular Formula: C18H19N3O

Molecular Weight: 293.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(CCO)C1=Nc2ccccc2N=C(c2ccccc2)C1

Standard InChI:  InChI=1S/C18H19N3O/c1-21(11-12-22)18-13-17(14-7-3-2-4-8-14)19-15-9-5-6-10-16(15)20-18/h2-10,22H,11-13H2,1H3

Standard InChI Key:  WCDTXKUMEVOANJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3247293

   2-[methyl-(2-phenyl-3H-1,5-benzodiazepin-4-yl)amino]ethanol

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: 293.37

Molecular Weight (Monoisotopic): 293.1528

AlogP: 3.17

#Rotatable Bonds: 3

Polar Surface Area: 48.19

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.91

CX LogP: 2.77

CX LogD: 2.76

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.94

Np Likeness Score: -0.68

References

1. Ellefson CR, Woo CM, Miller A, Kehr JR..  (1978)  Synthesis and biological evaluation of some 2-amino-4-aryl-3H-1,5-benzodiazepine analogues of clozapine.,  21  (9): [PMID:31487] [10.1021/jm00207a020]

Source

Source(1):

• Scientific Literature