ID: ALA1442006
Chembl Id: CHEMBL1442006
Cas Number: 74618-46-5
PubChem CID: 461168
Max Phase: Preclinical
Molecular Formula: C17H17NO4
Molecular Weight: 299.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)c1c(C(=O)OC)c2n(c1C)Cc1ccccc1C2
Standard InChI: InChI=1S/C17H17NO4/c1-10-14(16(19)21-2)15(17(20)22-3)13-8-11-6-4-5-7-12(11)9-18(10)13/h4-7H,8-9H2,1-3H3
Standard InChI Key: MKHVRXTUXNLZRI-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: 299.33 | Molecular Weight (Monoisotopic): 299.1158 | AlogP: 2.32 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.53 | Molecular Species: ┄ | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.09 | CX LogD: 3.09 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.68 | Np Likeness Score: -0.20 |
| 1. PubChem BioAssay data set, |
Source(1):
