ID: ALA3213328
Chembl Id: CHEMBL3213328
PubChem CID: 9563182
Max Phase: Preclinical
Molecular Formula: C18H23N3O4
Molecular Weight: 345.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)c1ccc(/C=N/NC(=O)CC(=O)NC2CCCCC2)cc1
Standard InChI: InChI=1S/C18H23N3O4/c1-25-18(24)14-9-7-13(8-10-14)12-19-21-17(23)11-16(22)20-15-5-3-2-4-6-15/h7-10,12,15H,2-6,11H2,1H3,(H,20,22)(H,21,23)/b19-12+
Standard InChI Key: IXFONXZYRIFFCQ-XDHOZWIPSA-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: 345.40 | Molecular Weight (Monoisotopic): 345.1689 | AlogP: 1.76 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.73 | CX Basic pKa: 1.64 | CX LogP: 2.22 | CX LogD: 2.22 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.36 | Np Likeness Score: -1.19 |
| 1. PubChem BioAssay data set, |
Source(1):
