2-phenyl-4-(4-(4-(trifluoromethyl)phenyl)piperidin-1-yl)-3H-benzo[b][1,4]diazepine

ID: ALA3247287

Chembl Id: CHEMBL3247287

PubChem CID: 12440706

Max Phase: Preclinical

Molecular Formula: C27H24F3N3

Molecular Weight: 447.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1ccc(C2CCN(C3=Nc4ccccc4N=C(c4ccccc4)C3)CC2)cc1

Standard InChI:  InChI=1S/C27H24F3N3/c28-27(29,30)22-12-10-19(11-13-22)20-14-16-33(17-15-20)26-18-25(21-6-2-1-3-7-21)31-23-8-4-5-9-24(23)32-26/h1-13,20H,14-18H2

Standard InChI Key:  FCKIMHZJAKJAPQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3247287

   2-phenyl-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3H-1,5-benzodiazepine

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: 447.50

Molecular Weight (Monoisotopic): 447.1922

AlogP: 7.14

#Rotatable Bonds: 2

Polar Surface Area: 27.96

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.88

CX LogP: 6.61

CX LogD: 6.61

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.41

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