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SID49823505
ID: ALA1517198
PubChem CID: 24818452
Max Phase: Preclinical
Molecular Formula: C14H10ClN3O
Molecular Weight: 271.71
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: N#C/C(=C\c1ccc[nH]1)C(=O)Nc1ccccc1Cl
Standard InChI: InChI=1S/C14H10ClN3O/c15-12-5-1-2-6-13(12)18-14(19)10(9-16)8-11-4-3-7-17-11/h1-8,17H,(H,18,19)/b10-8+
Standard InChI Key: TUVWGWDBKAWGAZ-CSKARUKUSA-N
Molfile:
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
-1.2893 -0.8182 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2893 -1.6432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1397 -1.6432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9567 -4.6031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8541 -3.7057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1397 -0.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5748 -2.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5748 -2.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5748 -0.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2893 -4.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2893 -3.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8541 -0.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5748 0.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1397 -3.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6218 -4.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8541 0.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1397 0.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7018 -5.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8768 -5.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0
2 7 2 0
3 6 1 0
3 7 1 0
4 10 1 0
4 18 1 0
5 14 3 0
6 9 1 0
6 12 2 0
7 8 1 0
8 11 2 0
8 14 1 0
9 13 2 0
10 11 1 0
10 15 2 0
12 16 1 0
13 17 1 0
15 19 1 0
16 17 2 0
18 19 2 0
M END Associated Targets(Human)
Associated Targets(non-human)
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 |
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: 271.71 | Molecular Weight (Monoisotopic): 271.0512 | AlogP: 3.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.68 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.87 | CX Basic pKa: ┄ | CX LogP: 2.99 | CX LogD: 2.99 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.66 | Np Likeness Score: -1.68 |
References
| 1. PubChem BioAssay data set, |
