2-phenyl-1-(4-(4-(pyridin-4-ylmethoxy)phenyl)piperazin-1-yl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol

ID: ALA2170272

Chembl Id: CHEMBL2170272

PubChem CID: 71451636

Max Phase: Preclinical

Molecular Formula: C27H30N6O2

Molecular Weight: 470.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OC(CN1CCN(c2ccc(OCc3ccncc3)cc2)CC1)(Cn1cncn1)c1ccccc1

Standard InChI:  InChI=1S/C27H30N6O2/c34-27(20-33-22-29-21-30-33,24-4-2-1-3-5-24)19-31-14-16-32(17-15-31)25-6-8-26(9-7-25)35-18-23-10-12-28-13-11-23/h1-13,21-22,34H,14-20H2

Standard InChI Key:  WWIJHYVQPUXGOA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2170272

   2-Phenyl-1-[4-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol

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: 470.58

Molecular Weight (Monoisotopic): 470.2430

AlogP: 2.96

#Rotatable Bonds: 9

Polar Surface Area: 79.54

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.18

CX Basic pKa: 7.93

CX LogP: 2.84

CX LogD: 2.20

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: -1.15

References

1. Kathiravan MK, Salake AB, Chothe AS, Dudhe PB, Watode RP, Mukta MS, Gadhwe S..  (2012)  The biology and chemistry of antifungal agents: a review.,  20  (19): [PMID:22902032] [10.1016/j.bmc.2012.04.045]

Source

Source(1):

• Scientific Literature