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

ID: ALA4441200

Chembl Id: CHEMBL4441200

PubChem CID: 155515157

Max Phase: Preclinical

Molecular Formula: C19H23N5O

Molecular Weight: 337.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(C)C)c(Oc2ccccc2CNc2nc(N)n[nH]2)c1

Standard InChI:  InChI=1S/C19H23N5O/c1-12(2)15-9-8-13(3)10-17(15)25-16-7-5-4-6-14(16)11-21-19-22-18(20)23-24-19/h4-10,12H,11H2,1-3H3,(H4,20,21,22,23,24)

Standard InChI Key:  DRWRDUXRTZWHJI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4441200

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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: 337.43

Molecular Weight (Monoisotopic): 337.1903

AlogP: 4.22

#Rotatable Bonds: 6

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: 4.58

CX LogD: 4.58

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.63

Np Likeness Score: -1.10

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