7-Chloro-5-phenyl-1,3-dihydro-benzo[e][1,4]diazepin-2-one

ID: ALA523

Chembl Id: CHEMBL523

Cas Number: 1088-11-5

PubChem CID: 2997

Max Phase: Phase

Molecular Formula: C15H11ClN2O

Molecular Weight: 270.72

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Calmday | Demadar | Desmethyldiazepam | Desoxydemoxepam | Madar | N-desmethyldiazepam | Nordazepam civ | Nordiazepam | Praxadium | NSC-46078 | NSC-631619 | RO 5-2180 | Nordazepam|Nordiazepam|desmethyldiazepam|Norprazepam|N-Desmethyldiazepam|1088-11-5|Calmday|N-Demethyldiazepam|N-Deoxydemoxepam|Madar|1-Demethyldiazepam|N1-Desmethyldiazepam|Demethyldiazepam|Demadar|Praxadium|Stilny|Nordazepamum|Ro 5-2180|DMDZ|N-Deoxydemoxapam|Nordazepam CIV|Nordazepam [INN]|7-Chloro-1,3-dihydro-5-phenyl-2H-1,4-benShow More⌵

Trade Names(4): Calmday | Madar | Stilny | Vegesan

Canonical SMILES:  O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1

Standard InChI:  InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)

Standard InChI Key:  AKPLHCDWDRPJGD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA523

   NORDAZEPAM

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 270.72

Molecular Weight (Monoisotopic): 270.0560

AlogP: 3.13

#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: 12.30

CX Basic pKa: 2.85

CX LogP: 3.21

CX LogD: 3.21

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.85

Np Likeness Score: -0.51

References

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Source

Source(7):

• Scientific Literature
• PubChem BioAssays
• USP Dictionary of USAN and International Drug Names
• TP-search Transporter Database
• Patent Bioactivity Data
• WHO Anatomical Therapeutic Chemical Classification
• IMI-CARE SARS-CoV-2 Data