ID: ALA4293372

Max Phase: Preclinical

Molecular Formula: C15H18N4

Molecular Weight: 254.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc(N2CCc3c(nnn3CC3CC3)C2)cc1

Standard InChI:  InChI=1S/C15H18N4/c1-2-4-13(5-3-1)18-9-8-15-14(11-18)16-17-19(15)10-12-6-7-12/h1-5,12H,6-11H2

Standard InChI Key:  YODWJQMJBYJEDL-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 254.34

Molecular Weight (Monoisotopic): 254.1531

AlogP: 2.25

#Rotatable Bonds: 3

Polar Surface Area: 33.95

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.83

CX LogP: 2.45

CX LogD: 2.45

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.84

Np Likeness Score: -1.70

References

1. Karypidou K, Ribone SR, Quevedo MA, Persoons L, Pannecouque C, Helsen C, Claessens F, Dehaen W..  (2018)  Synthesis, biological evaluation and molecular modeling of a novel series of fused 1,2,3-triazoles as potential anti-coronavirus agents.,  28  (21): [PMID:30286952] [10.1016/j.bmcl.2018.09.019]

Source

Source(1):

• Scientific Literature