N5-(2-phenyloxybenzyl)-1H-1,2,4-triazole-3,5-diamine

ID: ALA4447614

Chembl Id: CHEMBL4447614

PubChem CID: 123440770

Max Phase: Preclinical

Molecular Formula: C15H15N5O

Molecular Weight: 281.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1n[nH]c(NCc2ccccc2Oc2ccccc2)n1

Standard InChI:  InChI=1S/C15H15N5O/c16-14-18-15(20-19-14)17-10-11-6-4-5-9-13(11)21-12-7-2-1-3-8-12/h1-9H,10H2,(H4,16,17,18,19,20)

Standard InChI Key:  OQWJPOYPRUFCOO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4447614

   ---

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: 281.32

Molecular Weight (Monoisotopic): 281.1277

AlogP: 2.79

#Rotatable Bonds: 5

Polar Surface Area: 88.85

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.51

CX Basic pKa: 3.79

CX LogP: 2.82

CX LogD: 2.82

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.67

Np Likeness Score: -1.20

References

1. Holshouser S, Dunworth M, Murray-Stewart T, Peterson YK, Burger P, Kirkpatrick J, Chen HH, Casero RA, Woster PM..  (2019)  Dual inhibitors of LSD1 and spermine oxidase.,  10  (5): [PMID:31191868] [10.1039/C8MD00610E]

Source

Source(1):

• Scientific Literature