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SID17504808
ID: ALA1305930
Chembl Id: CHEMBL1305930
PubChem CID: 12004545
Max Phase: Preclinical
Molecular Formula: C18H12ClN5O4
Molecular Weight: 397.78
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccc2cc3c(N)nn(C(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c3nc2c1
Standard InChI: InChI=1S/C18H12ClN5O4/c1-28-11-4-2-9-6-12-16(20)22-23(17(12)21-14(9)8-11)18(25)10-3-5-13(19)15(7-10)24(26)27/h2-8H,1H3,(H2,20,22)
Standard InChI Key: HMVMIYZPGBNYIM-UHFFFAOYSA-N
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: 397.78 | Molecular Weight (Monoisotopic): 397.0578 | AlogP: 3.43 | #Rotatable Bonds: 3 |
| Polar Surface Area: 126.17 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.15 | CX LogD: 3.15 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.41 | Np Likeness Score: -1.55 |
References
| 1. PubChem BioAssay data set, |
