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

ID: ALA4581080

Chembl Id: CHEMBL4581080

PubChem CID: 155561208

Max Phase: Preclinical

Molecular Formula: C17H19N5O3

Molecular Weight: 341.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(OC)cc(Oc2ccccc2CNc2nc(N)n[nH]2)c1

Standard InChI:  InChI=1S/C17H19N5O3/c1-23-12-7-13(24-2)9-14(8-12)25-15-6-4-3-5-11(15)10-19-17-20-16(18)21-22-17/h3-9H,10H2,1-2H3,(H4,18,19,20,21,22)

Standard InChI Key:  JAVXQHRNFYFSSG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4581080

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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: 341.37

Molecular Weight (Monoisotopic): 341.1488

AlogP: 2.81

#Rotatable Bonds: 7

Polar Surface Area: 107.31

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.51

CX Basic pKa: 3.79

CX LogP: 2.51

CX LogD: 2.51

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.61

Np Likeness Score: -0.89

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