SID47194341

ID: ALA1709464

Chembl Id: CHEMBL1709464

Cas Number: 51753-57-2

PubChem CID: 40113

Max Phase: Preclinical

Molecular Formula: C15H10BrClN2O

Molecular Weight: 349.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1

Standard InChI:  InChI=1S/C15H10BrClN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)

Standard InChI Key:  CGMJQQJSWIRRRL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1709464

   PHENAZEPAM

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: 349.62

Molecular Weight (Monoisotopic): 347.9665

AlogP: 3.89

#Rotatable Bonds: 1

Polar Surface Area: 41.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.28

CX Basic pKa: 2.06

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.83

Np Likeness Score: -0.53

References

1. PubChem BioAssay data set, 

2. Noorizadeh H, Noorizadeh M, Farmany A.  (2012)  Advanced QSRR models of toxicological screening of basic drugs in whole blood by UPLC-TOFMS,  21  (12): [10.1007/s00044-012-9977-1]

3. Golani LK, Yeunus Mian M, Ahmed T, Pandey KP, Mondal P, Sharmin D, Rezvanian S, Witkin JM, Cook JM..  (2022)  Rationalizing the binding and α subtype selectivity of synthesized imidazodiazepines and benzodiazepines at GABAA receptors by using molecular docking studies.,  62  [PMID:35218882] [10.1016/j.bmcl.2022.128637]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays