ID: ALA4112412
Chembl Id: CHEMBL4112412
PubChem CID: 90181070
Max Phase: Preclinical
Molecular Formula: C22H27N3O3
Molecular Weight: 381.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccnc(OC[C@H]2CN(CC(=O)N3c4ccccc4CC3C)CCO2)c1
Standard InChI: InChI=1S/C22H27N3O3/c1-16-7-8-23-21(11-16)28-15-19-13-24(9-10-27-19)14-22(26)25-17(2)12-18-5-3-4-6-20(18)25/h3-8,11,17,19H,9-10,12-15H2,1-2H3/t17?,19-/m1/s1
Standard InChI Key: ZGWKETCDELPQRC-WHCXFUJUSA-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: 381.48 | Molecular Weight (Monoisotopic): 381.2052 | AlogP: 2.45 | #Rotatable Bonds: 5 |
| Polar Surface Area: 54.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.17 | CX LogP: 2.80 | CX LogD: 2.80 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.80 | Np Likeness Score: -1.60 |
| 1. (2015) Morpholino compounds, uses and methods, |
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