ID: ALA3916072
Chembl Id: CHEMBL3916072
PubChem CID: 56961656
Max Phase: Preclinical
Molecular Formula: C23H27N3O3
Molecular Weight: 393.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(-c2nnc(-c3ccc4c(c3)CC(N)(CO)CC4)o2)ccc1OC(C)C
Standard InChI: InChI=1S/C23H27N3O3/c1-14(2)28-20-7-6-17(10-15(20)3)21-25-26-22(29-21)18-5-4-16-8-9-23(24,13-27)12-19(16)11-18/h4-7,10-11,14,27H,8-9,12-13,24H2,1-3H3
Standard InChI Key: STYOWZCUSFFFIJ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 393.49 | Molecular Weight (Monoisotopic): 393.2052 | AlogP: 3.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 94.40 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.67 | CX LogP: 3.33 | CX LogD: 1.12 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.69 | Np Likeness Score: -0.33 |
| 1. (2016) Heterocyclic group contained amino-methanol derivative, and salt, synthetic method and use thereof, |
Source(1):
