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US9079895, 19s
ID: ALA3946661
Chembl Id: CHEMBL3946661
PubChem CID: 71062646
Max Phase: Preclinical
Molecular Formula: C21H26N2O2
Molecular Weight: 338.45
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: c1ccc(OC[C@@H]2CN(CCN3CCc4ccccc43)CCO2)cc1
Standard InChI: InChI=1S/C21H26N2O2/c1-2-7-19(8-3-1)25-17-20-16-22(14-15-24-20)12-13-23-11-10-18-6-4-5-9-21(18)23/h1-9,20H,10-17H2/t20-/m0/s1
Standard InChI Key: ZKTUDHGKQCWRDH-FQEVSTJZSA-N
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 |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 338.45 | Molecular Weight (Monoisotopic): 338.1994 | AlogP: 2.83 | #Rotatable Bonds: 6 |
Polar Surface Area: 24.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 6.94 | CX LogP: 3.63 | CX LogD: 3.50 |
Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.81 | Np Likeness Score: -1.17 |
References
1. (2015) Morpholino compounds, uses and methods, |