3-Methoxy-6-oxo-7,13-dihydro-6H-benzofuro[2,3-e]pyrido[1,2-a][1,3]diazepin-12-ium chloride

ID: ALA602321

Chembl Id: CHEMBL602321

PubChem CID: 46229639

Max Phase: Preclinical

Molecular Formula: C16H13ClN2O3

Molecular Weight: 281.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c3c(oc2c1)C(=O)Nc1cccc[n+]1C3.[Cl-]

Standard InChI:  InChI=1S/C16H12N2O3.ClH/c1-20-10-5-6-11-12-9-18-7-3-2-4-14(18)17-16(19)15(12)21-13(11)8-10;/h2-8H,9H2,1H3;1H

Standard InChI Key:  DFIKNYAIXPNOOS-UHFFFAOYSA-N

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: 281.29

Molecular Weight (Monoisotopic): 281.0921

AlogP: 2.34

#Rotatable Bonds: 1

Polar Surface Area: 55.35

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.97

CX Basic pKa: ┄

CX LogP: -2.33

CX LogD: -2.33

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.70

Np Likeness Score: 0.17

References

1. Grant JA, Bonnick T, Gossell-Williams M, Clayton T, Cook JM, Jackson YA..  (2010)  Synthesis, pharmacological studies and molecular modeling of some tetracyclic 1,3-diazepinium chlorides.,  18  (2): [PMID:19962901] [10.1016/j.bmc.2009.11.032]

Source

Source(1):

• Scientific Literature