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

ID: ALA4541838

Chembl Id: CHEMBL4541838

PubChem CID: 155551313

Max Phase: Preclinical

Molecular Formula: C16H17N5OS

Molecular Weight: 327.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CSc1ccc(Oc2ccccc2CNc2nc(N)n[nH]2)cc1

Standard InChI:  InChI=1S/C16H17N5OS/c1-23-13-8-6-12(7-9-13)22-14-5-3-2-4-11(14)10-18-16-19-15(17)20-21-16/h2-9H,10H2,1H3,(H4,17,18,19,20,21)

Standard InChI Key:  SLQJNOIIBHHXHM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4541838

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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: 327.41

Molecular Weight (Monoisotopic): 327.1154

AlogP: 3.51

#Rotatable Bonds: 6

Polar Surface Area: 88.85

Molecular Species: NEUTRAL

HBA: 6

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: 3.45

CX LogD: 3.45

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.60

Np Likeness Score: -1.43

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