ID: ALA3945798
Chembl Id: CHEMBL3945798
PubChem CID: 117974352
Max Phase: Preclinical
Molecular Formula: C23H27N3O3
Molecular Weight: 393.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(-c2noc(-c3ccc4c(c3)CCC(N)(CO)C4)n2)ccc1OC(C)C
Standard InChI: InChI=1S/C23H27N3O3/c1-14(2)28-20-7-6-17(10-15(20)3)21-25-22(29-26-21)18-4-5-19-12-23(24,13-27)9-8-16(19)11-18/h4-7,10-11,14,27H,8-9,12-13,24H2,1-3H3
Standard InChI Key: LFUPXMIEVYXTOH-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: 9.64 | CX LogP: 4.30 | CX LogD: 2.10 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.69 | Np Likeness Score: -0.83 |
| 1. (2016) Heterocyclic group contained amino-methanol derivative, and salt, synthetic method and use thereof, |
Source(1):
