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2,5-Dimethyl-N-(3-pyridin-2-yl-isoquinolin-1-yl)-benzamide ID: ALA128715
PubChem CID: 14040420
Max Phase: Preclinical
Molecular Formula: C23H19N3O
Molecular Weight: 353.43
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccc(C)c(C(=O)Nc2nc(-c3ccccn3)cc3ccccc23)c1
Standard InChI: InChI=1S/C23H19N3O/c1-15-10-11-16(2)19(13-15)23(27)26-22-18-8-4-3-7-17(18)14-21(25-22)20-9-5-6-12-24-20/h3-14H,1-2H3,(H,25,26,27)
Standard InChI Key: YRWMDSYVZHWNKM-UHFFFAOYSA-N
Molfile:
RDKit 2D
27 30 0 0 0 0 0 0 0 0999 V2000
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-0.3458 -2.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1750 -1.8125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8708 -3.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8708 -3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1750 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8625 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3500 -0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8625 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6917 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3875 -2.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3583 -3.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2125 -1.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3958 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3583 -4.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8833 -4.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3833 -0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3833 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7292 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1542 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6792 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9208 -4.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9083 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7167 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9083 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1917 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 2 0
4 2 1 0
5 4 1 0
6 3 1 0
7 1 1 0
8 9 1 0
9 7 1 0
10 6 1 0
11 4 2 0
12 5 1 0
13 10 2 0
14 5 2 0
15 12 2 0
16 14 1 0
17 16 2 0
18 9 2 0
19 7 2 0
20 13 1 0
21 12 1 0
22 10 1 0
23 16 1 0
24 26 2 0
25 27 1 0
26 19 1 0
27 22 2 0
6 8 2 0
18 24 1 0
20 25 2 0
15 17 1 0
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 353.43Molecular Weight (Monoisotopic): 353.1528AlogP: 5.17#Rotatable Bonds: 3Polar Surface Area: 54.88Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 2.96CX LogP: 5.66CX LogD: 5.66Aromatic Rings: 4Heavy Atoms: 27QED Weighted: 0.55Np Likeness Score: -1.24
References 1. van Muijlwijk-Koezen JE, Timmerman H, Link R, van der Goot H, Ijzerman AP.. (1998) A novel class of adenosine A3 receptor ligands. 2. Structure affinity profile of a series of isoquinoline and quinazoline compounds., 41 (21): [PMID:9767637 ] [10.1021/jm980037i ] 2. de Zwart MA, van der Goot H, Timmerman H.. (1988) Synthesis and copper-dependent antimycoplasmal activity of 1-amino-3-(2-pyridyl)isoquinoline derivatives. 1. Amides., 31 (4): [PMID:3351847 ] [10.1021/jm00399a005 ]