{11-[2-(4-Benzyl-piperidin-1-yl)-ethylidene]-6,11-dihydro-dibenzo[b,e]oxepin-2-yl}-acetic acid

ID: ALA133080

Chembl Id: CHEMBL133080

PubChem CID: 9937936

Max Phase: Preclinical

Molecular Formula: C30H31NO3

Molecular Weight: 453.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)Cc1ccc2c(c1)/C(=C/CN1CCC(Cc3ccccc3)CC1)c1ccccc1CO2

Standard InChI:  InChI=1S/C30H31NO3/c32-30(33)20-24-10-11-29-28(19-24)27(26-9-5-4-8-25(26)21-34-29)14-17-31-15-12-23(13-16-31)18-22-6-2-1-3-7-22/h1-11,14,19,23H,12-13,15-18,20-21H2,(H,32,33)/b27-14+

Standard InChI Key:  PPABRKQHBMJESP-MZJWZYIUSA-N

Alternative Forms

1. Parent:

   

   ALA133080

   {11-[2-(4-Benzyl-piperidin-1-yl)-ethylidene]-6,11-dihydro-dibenzo[b,e]oxepin-2-yl}-acetic acid

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: 453.58

Molecular Weight (Monoisotopic): 453.2304

AlogP: 5.59

#Rotatable Bonds: 6

Polar Surface Area: 49.77

Molecular Species: ZWITTERION

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.64

CX Basic pKa: 8.63

CX LogP: 3.17

CX LogD: 3.16

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.53

Np Likeness Score: -0.01

References

1. Ohshima E, Takami H, Harakawa H, Sato H, Obase H, Miki I, Ishii A, Ishii H, Sasaki Y, Ohmori K..  (1993)  Dibenz[b,e]oxepin derivatives: novel antiallergic agents possessing thromboxane A2 and histamine H1 dual antagonizing activity. 1.,  36  (3): [PMID:8093908] [10.1021/jm00055a013]

Source

Source(1):

• Scientific Literature