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

ID: ALA4471439

Chembl Id: CHEMBL4471439

PubChem CID: 155535062

Max Phase: Preclinical

Molecular Formula: C15H14FN5O

Molecular Weight: 299.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1n[nH]c(NCc2ccccc2Oc2ccc(F)cc2)n1

Standard InChI:  InChI=1S/C15H14FN5O/c16-11-5-7-12(8-6-11)22-13-4-2-1-3-10(13)9-18-15-19-14(17)20-21-15/h1-8H,9H2,(H4,17,18,19,20,21)

Standard InChI Key:  DLRRKOHEWCYTIR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4471439

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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: 299.31

Molecular Weight (Monoisotopic): 299.1182

AlogP: 2.93

#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: 2.97

CX LogD: 2.97

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.67

Np Likeness Score: -1.50

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