ID: ALA3751934

Max Phase: Preclinical

Molecular Formula: C17H13N3O

Molecular Weight: 275.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc2c(/C(C#N)=C/c3cccnc3)c[nH]c12

Standard InChI:  InChI=1S/C17H13N3O/c1-21-16-6-2-5-14-15(11-20-17(14)16)13(9-18)8-12-4-3-7-19-10-12/h2-8,10-11,20H,1H3/b13-8+

Standard InChI Key:  NRLRSCFHUUGFDR-MDWZMJQESA-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: 275.31

Molecular Weight (Monoisotopic): 275.1059

AlogP: 3.64

#Rotatable Bonds: 3

Polar Surface Area: 61.70

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: 4.76

CX LogP: 2.75

CX LogD: 2.75

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.74

Np Likeness Score: -1.04

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