12-{2-[2-(2-Pyrrolidin-1-yl-ethyl)-1H-tetrazol-5-yl]-ethyl}-6,7-dihydro-12H-5-oxa-12-azadibenzo[a,e]azulene

ID: ALA522755

Chembl Id: CHEMBL522755

PubChem CID: 25145909

Max Phase: Preclinical

Molecular Formula: C25H28N6O

Molecular Weight: 428.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2c(c1)OCCc1c-2n(CCc2nnn(CCN3CCCC3)n2)c2ccccc12

Standard InChI:  InChI=1S/C25H28N6O/c1-3-9-22-19(7-1)20-12-18-32-23-10-4-2-8-21(23)25(20)30(22)15-11-24-26-28-31(27-24)17-16-29-13-5-6-14-29/h1-4,7-10H,5-6,11-18H2

Standard InChI Key:  DRXOOPBYFXWUOY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA522755

   12-[2-[2-(2-Pyrrolidin-1-ylethyl)tetrazol-5-yl]ethyl]-6,7-dihydro-[1]benzoxepino[5,4-b]indole

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: 428.54

Molecular Weight (Monoisotopic): 428.2325

AlogP: 3.57

#Rotatable Bonds: 6

Polar Surface Area: 61.00

Molecular Species: BASE

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.53

CX LogP: 4.32

CX LogD: 3.16

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: -1.13

References

1. Singh US, Shankar R, Yadav GP, Kharkwal G, Dwivedi A, Keshri G, Singh MM, Moulik PR, Hajela K..  (2008)  Synthesis and structure guided evaluation of estrogen agonist and antagonist activities of some new tetrazolyl indole derivatives.,  43  (10): [PMID:18155810] [10.1016/j.ejmech.2007.10.035]

Source

Source(1):

• Scientific Literature