ID: ALA3753668

Max Phase: Preclinical

Molecular Formula: C15H10N4

Molecular Weight: 246.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#C/C(=C\c1cccnc1)c1c[nH]c2ncccc12

Standard InChI:  InChI=1S/C15H10N4/c16-8-12(7-11-3-1-5-17-9-11)14-10-19-15-13(14)4-2-6-18-15/h1-7,9-10H,(H,18,19)/b12-7+

Standard InChI Key:  BYUPNMOFJSAIHN-KPKJPENVSA-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: 246.27

Molecular Weight (Monoisotopic): 246.0905

AlogP: 3.02

#Rotatable Bonds: 2

Polar Surface Area: 65.36

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.77

CX LogP: 2.06

CX LogD: 2.06

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.71

Np Likeness Score: -1.47

References

1. Labrière C, Talapatra SK, Thoret S, Bougeret C, Kozielski F, Guillou C..  (2016)  New MKLP-2 inhibitors in the paprotrain series: Design, synthesis and biological evaluations.,  24  (4): [PMID:26778612] [10.1016/j.bmc.2015.12.042]

2. Labrière C, Lozach O, Blairvacq M, Meijer L, Guillou C..  (2016)  Further investigation of Paprotrain: Towards the conception of selective and multi-targeted CNS kinase inhibitors.,  124  [PMID:27676471] [10.1016/j.ejmech.2016.08.069]

Source

Source(1):

• Scientific Literature