Azepino[2,1-b][1,3]dioxolo[4,5-g]-7,8,9,10-tetrahydroquinazolin-12(6H)-one

ID: ALA1195163

Chembl Id: CHEMBL1195163

PubChem CID: 13911951

Max Phase: Preclinical

Molecular Formula: C14H14N2O3

Molecular Weight: 258.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2cc3c(cc2nc2n1CCCCC2)OCO3

Standard InChI:  InChI=1S/C14H14N2O3/c17-14-9-6-11-12(19-8-18-11)7-10(9)15-13-4-2-1-3-5-16(13)14/h6-7H,1-5,8H2

Standard InChI Key:  YTKJLILNUKSDEM-UHFFFAOYSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA1195163

   14,16-Dioxa-2,9-diazatetracyclo[9.7.0.03,9.013,17]octadeca-1(18),2,11,13(17)-tetraen-10-one;hydrochloride

2. Parent:

   

   ALA1195163

   14,16-Dioxa-2,9-diazatetracyclo[9.7.0.03,9.013,17]octadeca-1(18),2,11,13(17)-tetraen-10-one

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: 258.28

Molecular Weight (Monoisotopic): 258.1004

AlogP: 1.85

#Rotatable Bonds: ┄

Polar Surface Area: 53.35

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.69

CX LogP: 1.74

CX LogD: 1.73

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.72

Np Likeness Score: -0.71

References

1. Mahindroo N, Ahmed Z, Bhagat A, Lal Bedi K, Kant Khajuria R, Kumar Kapoor V, Lal Dhar K.  (2005)  Synthesis and Structure-Activity Relationships of Vasicine Analogues as Bronchodilatory Agents,  14  (6): [10.1007/s00044-006-0141-7]

Source

Source(1):

• Scientific Literature