SID99445332

ID: ALA1891894

Chembl Id: CHEMBL1891894

Cas Number: 2055172-43-3

PubChem CID: 56593112

Max Phase: Preclinical

Molecular Formula: C23H26N4O2

Molecular Weight: 390.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC1CCCCN1C(=O)n1ncc(C(O)(c2ccccc2)c2ccccc2)n1

Standard InChI:  InChI=1S/C23H26N4O2/c1-2-20-15-9-10-16-26(20)22(28)27-24-17-21(25-27)23(29,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,17,20,29H,2,9-10,15-16H2,1H3

Standard InChI Key:  DGRUIUDIVFCWMX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1891894

   (2-ethyl-1-piperidinyl)[4-(hydroxydiphenylmethyl)-2H-1,2,3-triazol-2-yl]-methanone

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: 390.49

Molecular Weight (Monoisotopic): 390.2056

AlogP: 3.79

#Rotatable Bonds: 4

Polar Surface Area: 71.25

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.75

CX Basic pKa: ┄

CX LogP: 3.78

CX LogD: 3.78

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.74

Np Likeness Score: -0.70

References

1. PubChem BioAssay data set, 

2. Davda D, Martin BR..  (2014)  Acyl protein thioesterase inhibitors as probes of dynamic S-palmitoylation.,  5  (3): [PMID:25558349] [10.1039/c3md00333g]

3. Deng H, Kooijman S, van den Nieuwendijk AM, Ogasawara D, van der Wel T, van Dalen F, Baggelaar MP, Janssen FJ, van den Berg RJ, den Dulk H, Cravatt BF, Overkleeft HS, Rensen PC, van der Stelt M..  (2017)  Triazole Ureas Act as Diacylglycerol Lipase Inhibitors and Prevent Fasting-Induced Refeeding.,  60  (1): [PMID:27992221] [10.1021/acs.jmedchem.6b01482]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays