N5-(2-chloro-6-(naphthalen-2-yloxy)benzyl)-1H-1,2,4-triazole-3,5-diamine

ID: ALA4549812

Chembl Id: CHEMBL4549812

PubChem CID: 118297734

Max Phase: Preclinical

Molecular Formula: C19H16ClN5O

Molecular Weight: 365.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1n[nH]c(NCc2c(Cl)cccc2Oc2ccc3ccccc3c2)n1

Standard InChI:  InChI=1S/C19H16ClN5O/c20-16-6-3-7-17(15(16)11-22-19-23-18(21)24-25-19)26-14-9-8-12-4-1-2-5-13(12)10-14/h1-10H,11H2,(H4,21,22,23,24,25)

Standard InChI Key:  HPOREVJOPMPYMP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4549812

   3-N-[(2-chloro-6-naphthalen-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine

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: 365.82

Molecular Weight (Monoisotopic): 365.1043

AlogP: 4.60

#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: 4.42

CX LogD: 4.42

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.48

Np Likeness Score: -1.09

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]

2. Kumar V,Rosse G.  (2016)  Aminotriazole and Aminotetrazole Inhibitors of LSD1 as Epigenetic Modulators.,  7  (2.0): [PMID:26985286] [10.1021/acsmedchemlett.5b00383]

Source

Source(1):

• Scientific Literature