(4-Dibenzo[a,d]cyclohepten-5-ylidene-piperidin-1-yl)-[1,2,4]triazol-1-yl-methanone

ID: ALA3402827

Chembl Id: CHEMBL3402827

PubChem CID: 118729369

Max Phase: Preclinical

Molecular Formula: C23H20N4O

Molecular Weight: 368.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1)n1cncn1

Standard InChI:  InChI=1S/C23H20N4O/c28-23(27-16-24-15-25-27)26-13-11-19(12-14-26)22-20-7-3-1-5-17(20)9-10-18-6-2-4-8-21(18)22/h1-10,15-16H,11-14H2

Standard InChI Key:  CBZRKCOWJVRBOY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3402827

   ---

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: 368.44

Molecular Weight (Monoisotopic): 368.1637

AlogP: 4.33

#Rotatable Bonds: 0

Polar Surface Area: 51.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.22

CX LogD: 3.22

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.46

Np Likeness Score: -0.35

References

1. Patel JZ, Ahenkorah S, Vaara M, Staszewski M, Adams Y, Laitinen T, Navia-Paldanius D, Parkkari T, Savinainen JR, Walczyński K, Laitinen JT, Nevalainen TJ..  (2015)  Loratadine analogues as MAGL inhibitors.,  25  (7): [PMID:25752982] [10.1016/j.bmcl.2015.02.037]

Source

Source(1):

• Scientific Literature