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SID7976352
ID: ALA1403110
Chembl Id: CHEMBL1403110
PubChem CID: 2828670
Max Phase: Preclinical
Molecular Formula: C21H24N2O5
Molecular Weight: 384.43
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1cc(OC)c(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1OC
Standard InChI: InChI=1S/C21H24N2O5/c1-21(2)8-13(24)19-17(9-21)28-20(23)12(10-22)18(19)11-6-15(26-4)16(27-5)7-14(11)25-3/h6-7,18H,8-9,23H2,1-5H3
Standard InChI Key: FFVJSEIVXHMZCF-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: 384.43 | Molecular Weight (Monoisotopic): 384.1685 | AlogP: 3.16 | #Rotatable Bonds: 4 |
| Polar Surface Area: 103.80 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.93 | CX LogP: 1.99 | CX LogD: 1.99 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.85 | Np Likeness Score: -0.59 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
