ID: ALA1365351
Chembl Id: CHEMBL1365351
PubChem CID: 9156659
Max Phase: Preclinical
Molecular Formula: C21H27N3O4
Molecular Weight: 385.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(N2CCN(C(=O)NCc3ccc(OC)c(OC)c3)CC2)cc1
Standard InChI: InChI=1S/C21H27N3O4/c1-26-18-7-5-17(6-8-18)23-10-12-24(13-11-23)21(25)22-15-16-4-9-19(27-2)20(14-16)28-3/h4-9,14H,10-13,15H2,1-3H3,(H,22,25)
Standard InChI Key: PSDOVSUVWXNLNR-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: 385.46 | Molecular Weight (Monoisotopic): 385.2002 | AlogP: 2.74 | #Rotatable Bonds: 6 |
| Polar Surface Area: 63.27 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.98 | CX LogP: 2.30 | CX LogD: 2.30 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.83 | Np Likeness Score: -1.31 |
| 1. PubChem BioAssay data set, |
Source(1):
