SID125269120

ID: ALA2136920

Chembl Id: CHEMBL2136920

Cas Number: 1402612-56-9

PubChem CID: 53364485

Max Phase: Preclinical

Molecular Formula: C28H28N4O2

Molecular Weight: 452.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1-c1ccc(-c2cn(C(=O)N3CCCCC3Cc3ccccc3)nn2)cc1

Standard InChI:  InChI=1S/C28H28N4O2/c1-34-27-13-6-5-12-25(27)22-14-16-23(17-15-22)26-20-32(30-29-26)28(33)31-18-8-7-11-24(31)19-21-9-3-2-4-10-21/h2-6,9-10,12-17,20,24H,7-8,11,18-19H2,1H3

Standard InChI Key:  MXVVJNJNDCJCFS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2136920

   Methanone, [4-(2'-Methoxy[1,1'-biphenyl]-4-yl)-1H-1,2,3-triazol-1-yl][2-(phenylMethyl)-1-piperidinyl]-

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: 452.56

Molecular Weight (Monoisotopic): 452.2212

AlogP: 5.69

#Rotatable Bonds: 5

Polar Surface Area: 60.25

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.78

CX LogD: 5.78

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: -0.74

References

1. PubChem BioAssay data set, 

2. Hsu KL, Tsuboi K, Chang JW, Whitby LR, Speers AE, Pugh H, Cravatt BF..  (2013)  Discovery and optimization of piperidyl-1,2,3-triazole ureas as potent, selective, and in vivo-active inhibitors of α/β-hydrolase domain containing 6 (ABHD6).,  56  (21): [PMID:24152295] [10.1021/jm400899c]

3. Janssen FJ, van der Stelt M..  (2016)  Inhibitors of diacylglycerol lipases in neurodegenerative and metabolic disorders.,  26  (16): [PMID:27394666] [10.1016/j.bmcl.2016.06.076]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays