| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2323284
Max Phase: Preclinical
Molecular Formula: C34H40N6O3
Molecular Weight: 580.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#Cc1ccc(COc2ccc(N=[N+]=[N-])cc2CN2CCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)cc1
Standard InChI: InChI=1S/C34H40N6O3/c1-2-24-3-5-25(6-4-24)23-43-31-8-7-30(37-38-35)16-29(31)22-39-9-11-40(12-10-39)33(42)21-36-32(41)20-34-17-26-13-27(18-34)15-28(14-26)19-34/h1,3-8,16,26-28H,9-15,17-23H2,(H,36,41)
Standard InChI Key: CSPQVJHSANOFMR-UHFFFAOYSA-N
Associated Targets(Human)
Niemann-Pick C1 protein 18985 Activities
Associated Targets(non-human)
Niemann-Pick C1 protein 5 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 580.73 | Molecular Weight (Monoisotopic): 580.3162 | AlogP: 5.56 | #Rotatable Bonds: 10 |
| Polar Surface Area: 110.64 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.89 | CX Basic pKa: 5.86 | CX LogP: 4.56 | CX LogD: 4.43 |
| Aromatic Rings: 2 | Heavy Atoms: 43 | QED Weighted: 0.17 | Np Likeness Score: -1.16 |
References
| 1. Lee K, Ren T, Côté M, Gholamreza B, Misasi J, Bruchez A, Cunningham J.. (2013) Inhibition of Ebola Virus Infection: Identification of Niemann-Pick C1 as the Target by Optimization of a Chemical Probe., 4 (2): [PMID:23526644] [10.1021/ml300370k] |
Source
Source(1):