ID: ALA3934780
Chembl Id: CHEMBL3934780
PubChem CID: 117974292
Max Phase: Preclinical
Molecular Formula: C22H25N3O4
Molecular Weight: 395.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCCOc1ccc(-c2nnc(-c3ccc4c(c3)CC(N)(CO)CC4)o2)cc1
Standard InChI: InChI=1S/C22H25N3O4/c1-27-10-11-28-19-6-4-16(5-7-19)20-24-25-21(29-20)17-3-2-15-8-9-22(23,14-26)13-18(15)12-17/h2-7,12,26H,8-11,13-14,23H2,1H3
Standard InChI Key: BNQFDYZDXGMLQB-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: 395.46 | Molecular Weight (Monoisotopic): 395.1845 | AlogP: 2.61 | #Rotatable Bonds: 7 |
| Polar Surface Area: 103.63 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.67 | CX LogP: 1.99 | CX LogD: -0.21 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.59 | Np Likeness Score: -0.41 |
| 1. (2016) Heterocyclic group contained amino-methanol derivative, and salt, synthetic method and use thereof, |
Source(1):
