ID: ALA3932290
Chembl Id: CHEMBL3932290
PubChem CID: 117974063
Max Phase: Preclinical
Molecular Formula: C25H31N3O3
Molecular Weight: 421.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(-c2nnc(-c3ccc4c(c3)CC(CO)(N(C)C)CC4)o2)ccc1OC(C)C
Standard InChI: InChI=1S/C25H31N3O3/c1-16(2)30-22-9-8-19(12-17(22)3)23-26-27-24(31-23)20-7-6-18-10-11-25(15-29,28(4)5)14-21(18)13-20/h6-9,12-13,16,29H,10-11,14-15H2,1-5H3
Standard InChI Key: DALGRTPZINJDQK-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: 421.54 | Molecular Weight (Monoisotopic): 421.2365 | AlogP: 4.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 71.62 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.25 | CX LogP: 4.14 | CX LogD: 2.29 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.64 | Np Likeness Score: -0.58 |
| 1. (2016) Heterocyclic group contained amino-methanol derivative, and salt, synthetic method and use thereof, |
Source(1):
