N5-(2-(naphthalen-2-yloxy)benzyl)-1H-1,2,4-triazole-3,5-diamine

ID: ALA4438844

Chembl Id: CHEMBL4438844

PubChem CID: 155513276

Max Phase: Preclinical

Molecular Formula: C19H17N5O

Molecular Weight: 331.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1n[nH]c(NCc2ccccc2Oc2ccc3ccccc3c2)n1

Standard InChI:  InChI=1S/C19H17N5O/c20-18-22-19(24-23-18)21-12-15-7-3-4-8-17(15)25-16-10-9-13-5-1-2-6-14(13)11-16/h1-11H,12H2,(H4,20,21,22,23,24)

Standard InChI Key:  VVHMBYPVYABFGT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4438844

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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: 331.38

Molecular Weight (Monoisotopic): 331.1433

AlogP: 3.94

#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: 3.81

CX LogD: 3.81

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.52

Np Likeness Score: -1.01

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