4-((4-(4-(2-hydroxy-2-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl)piperazin-1-yl)phenoxy)methyl)benzamide

ID: ALA2170271

Chembl Id: CHEMBL2170271

PubChem CID: 71451635

Max Phase: Preclinical

Molecular Formula: C29H32N6O3

Molecular Weight: 512.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)c1ccc(COc2ccc(N3CCN(CC(O)(Cn4cncn4)c4ccccc4)CC3)cc2)cc1

Standard InChI:  InChI=1S/C29H32N6O3/c30-28(36)24-8-6-23(7-9-24)18-38-27-12-10-26(11-13-27)34-16-14-33(15-17-34)19-29(37,20-35-22-31-21-32-35)25-4-2-1-3-5-25/h1-13,21-22,37H,14-20H2,(H2,30,36)

Standard InChI Key:  WRSPDIVVCYPPSX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2170271

   4-[[4-[4-[2-Hydroxy-2-phenyl-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]phenoxy]methyl]benzamide

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: 512.61

Molecular Weight (Monoisotopic): 512.2536

AlogP: 2.67

#Rotatable Bonds: 10

Polar Surface Area: 109.74

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.16

CX Basic pKa: 7.93

CX LogP: 2.91

CX LogD: 2.27

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.34

Np Likeness Score: -1.18

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