ID: ALA1572227
Chembl Id: CHEMBL1572227
PubChem CID: 24979155
Max Phase: Preclinical
Molecular Formula: C18H15ClN6O4
Molecular Weight: 414.81
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C18H15ClN6O4/c1-23(9-17(26)22-14-5-3-13(19)4-6-14)18(27)12-2-7-15(16(8-12)25(28)29)24-11-20-10-21-24/h2-8,10-11H,9H2,1H3,(H,22,26)
Standard InChI Key: IEYZBMWDBIBKCE-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 414.81 | Molecular Weight (Monoisotopic): 414.0843 | AlogP: 2.54 | #Rotatable Bonds: 6 |
| Polar Surface Area: 123.26 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.39 | CX Basic pKa: 1.45 | CX LogP: 2.13 | CX LogD: 2.13 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -2.74 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
