ID: ALA3908980
Chembl Id: CHEMBL3908980
PubChem CID: 117974113
Max Phase: Preclinical
Molecular Formula: C23H28N4O2
Molecular Weight: 392.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(-c2cn(-c3ccc4c(c3)CCC(N)(CO)C4)nn2)ccc1OC(C)C
Standard InChI: InChI=1S/C23H28N4O2/c1-15(2)29-22-7-5-18(10-16(22)3)21-13-27(26-25-21)20-6-4-19-12-23(24,14-28)9-8-17(19)11-20/h4-7,10-11,13,15,28H,8-9,12,14,24H2,1-3H3
Standard InChI Key: DBUZIKAUDIZNHO-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: 392.50 | Molecular Weight (Monoisotopic): 392.2212 | AlogP: 3.21 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.19 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.73 | CX LogP: 4.03 | CX LogD: 1.78 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.70 | Np Likeness Score: -1.02 |
| 1. (2016) Heterocyclic group contained amino-methanol derivative, and salt, synthetic method and use thereof, |
Source(1):
