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

ID: ALA3247296

Chembl Id: CHEMBL3247296

PubChem CID: 12440718

Max Phase: Preclinical

Molecular Formula: C19H19N3O

Molecular Weight: 305.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(C2=Nc3ccccc3N=C(N3CCOCC3)C2)cc1

Standard InChI:  InChI=1S/C19H19N3O/c1-2-6-15(7-3-1)18-14-19(22-10-12-23-13-11-22)21-17-9-5-4-8-16(17)20-18/h1-9H,10-14H2

Standard InChI Key:  DRURQIIZKUAATB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3247296

   4-(2-phenyl-3H-1,5-benzodiazepin-4-yl)morpholine

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: 305.38

Molecular Weight (Monoisotopic): 305.1528

AlogP: 3.57

#Rotatable Bonds: 1

Polar Surface Area: 37.19

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.91

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.81

Np Likeness Score: -0.72

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