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(Z)-3-(2-(naphthalen-1-yl)-2-oxoethylidene)-2-oxo-1,2,3,4-tetrahydroquinoxaline-6-carbonitrile
ID: ALA4795574
PubChem CID: 162674227
Max Phase: Preclinical
Molecular Formula: C21H13N3O2
Molecular Weight: 339.35
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: N#Cc1ccc2c(c1)N/C(=C\C(=O)c1cccc3ccccc13)C(=O)N2
Standard InChI: InChI=1S/C21H13N3O2/c22-12-13-8-9-17-18(10-13)23-19(21(26)24-17)11-20(25)16-7-3-5-14-4-1-2-6-15(14)16/h1-11,23H,(H,24,26)/b19-11-
Standard InChI Key: LLVGRQUDHSCNNV-ODLFYWEKSA-N
Molfile:
RDKit 2D
26 29 0 0 0 0 0 0 0 0999 V2000
4.3104 -5.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3104 -6.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0184 -6.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7253 -6.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7253 -5.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0166 -5.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4366 -5.0511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1500 -5.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1500 -6.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4342 -6.7015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8543 -6.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8543 -7.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5608 -7.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5608 -8.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2605 -9.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9673 -8.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9673 -7.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2638 -7.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2638 -6.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9604 -6.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6691 -6.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6691 -7.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1454 -7.9266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8599 -5.0601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6066 -6.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8985 -7.1039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
5 4 1 0
5 6 2 0
6 1 1 0
5 7 1 0
8 7 1 0
9 8 1 0
10 9 1 0
4 10 1 0
9 11 2 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
18 17 1 0
18 13 1 0
19 18 2 0
20 19 1 0
21 20 2 0
22 21 1 0
17 22 2 0
12 23 2 0
8 24 2 0
2 25 1 0
25 26 3 0
M END
Associated Targets(Human)
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 339.35 | Molecular Weight (Monoisotopic): 339.1008 | AlogP: 3.84 | #Rotatable Bonds: 2 |
Polar Surface Area: 81.99 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 10.72 | CX Basic pKa: ┄ | CX LogP: 2.94 | CX LogD: 2.94 |
Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.55 | Np Likeness Score: -0.88 |
References
1. Dou X,Huang H,Jiang L,Zhu G,Jin H,Jiao N,Zhang L,Liu Z,Zhang L. (2020) Rational modification, synthesis and biological evaluation of 3,4-dihydroquinoxalin-2(1H)-one derivatives as potent and selective c-Jun N-terminal kinase 3 (JNK3) inhibitors., 201 [PMID:32603981] [10.1016/j.ejmech.2020.112445] |
2. Jiang X, Wu K, Bai R, Zhang P, Zhang Y.. (2022) Functionalized quinoxalinones as privileged structures with broad-ranging pharmacological activities., 229 [PMID:34998058] [10.1016/j.ejmech.2021.114085] |