ID: ALA3892404
Chembl Id: CHEMBL3892404
PubChem CID: 117974347
Max Phase: Preclinical
Molecular Formula: C21H23N3O3
Molecular Weight: 365.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2nnc(-c3ccc4c(c3)CC(N)(CO)CC4)o2)cc1C
Standard InChI: InChI=1S/C21H23N3O3/c1-13-9-15(5-6-18(13)26-2)19-23-24-20(27-19)16-4-3-14-7-8-21(22,12-25)11-17(14)10-16/h3-6,9-10,25H,7-8,11-12,22H2,1-2H3
Standard InChI Key: OQGAPYKRNGOUFA-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: 365.43 | Molecular Weight (Monoisotopic): 365.1739 | AlogP: 2.90 | #Rotatable Bonds: 4 |
| 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: 2.55 | CX LogD: 0.35 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.74 | Np Likeness Score: -0.15 |
| 1. (2016) Heterocyclic group contained amino-methanol derivative, and salt, synthetic method and use thereof, |
Source(1):
