2-(2-((1H-1,2,4-triazol-1-yl)methyl)morpholino)-N-(pyridin-3-yl)acetamide

ID: ALA4168653

Chembl Id: CHEMBL4168653

PubChem CID: 72141742

Max Phase: Preclinical

Molecular Formula: C14H18N6O2

Molecular Weight: 302.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CN1CCOC(Cn2cncn2)C1)Nc1cccnc1

Standard InChI:  InChI=1S/C14H18N6O2/c21-14(18-12-2-1-3-15-6-12)9-19-4-5-22-13(7-19)8-20-11-16-10-17-20/h1-3,6,10-11,13H,4-5,7-9H2,(H,18,21)

Standard InChI Key:  XDMMUAUNKJNHNN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4168653

   N-pyridin-3-yl-2-[2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]acetamide

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: 302.34

Molecular Weight (Monoisotopic): 302.1491

AlogP: 0.01

#Rotatable Bonds: 5

Polar Surface Area: 85.17

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.95

CX Basic pKa: 4.99

CX LogP: -0.73

CX LogD: -0.73

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.84

Np Likeness Score: -2.45

References

1. Paz OS, de Jesus Pinheiro M, do Espirito Santo RF, Villarreal CF, Castilho MS..  (2017)  Nanomolar anti-sickling compounds identified by ligand-based pharmacophore approach.,  136  [PMID:28528302] [10.1016/j.ejmech.2017.05.035]

Source

Source(1):

• Scientific Literature