(S)-2-(5-(1-benzylpiperidin-2-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl)ethanol

ID: ALA4588123

Chembl Id: CHEMBL4588123

PubChem CID: 97444773

Max Phase: Preclinical

Molecular Formula: C21H30N4O2

Molecular Weight: 370.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  OCCn1nc(C2CCOCC2)nc1[C@@H]1CCCCN1Cc1ccccc1

Standard InChI:  InChI=1S/C21H30N4O2/c26-13-12-25-21(22-20(23-25)18-9-14-27-15-10-18)19-8-4-5-11-24(19)16-17-6-2-1-3-7-17/h1-3,6-7,18-19,26H,4-5,8-16H2/t19-/m0/s1

Standard InChI Key:  YZBNVGLIRLAAIK-IBGZPJMESA-N

Alternative Forms

1. Parent:

   

   ALA4588123

   2-[5-[(2S)-1-benzylpiperidin-2-yl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 370.50

Molecular Weight (Monoisotopic): 370.2369

AlogP: 2.89

#Rotatable Bonds: 6

Polar Surface Area: 63.41

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.42

CX LogP: 2.59

CX LogD: 2.55

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.85

Np Likeness Score: -1.08

References

1. Guo F, Zhao S, Li X..  (2019)  Discovery of novel pyruvate dehydrogenase kinases inhibitors by screening of an in-house small molecule library for anti-lung cancer therapeutics.,  29  (2): [PMID:30470491] [10.1016/j.bmcl.2018.11.035]

Source

Source(1):

• Scientific Literature