ID: ALA3416491
Chembl Id: CHEMBL3416491
PubChem CID: 118190337
Max Phase: Preclinical
Molecular Formula: C18H23ClN4O
Molecular Weight: 346.86
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1nccc(N2CCC(N(C)Cc3cccc(Cl)c3)CC2)n1
Standard InChI: InChI=1S/C18H23ClN4O/c1-22(13-14-4-3-5-15(19)12-14)16-7-10-23(11-8-16)17-6-9-20-18(21-17)24-2/h3-6,9,12,16H,7-8,10-11,13H2,1-2H3
Standard InChI Key: DVIADVRMLFDHQM-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 346.86 | Molecular Weight (Monoisotopic): 346.1560 | AlogP: 3.24 | #Rotatable Bonds: 5 |
| Polar Surface Area: 41.49 | Molecular Species: BASE | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.22 | CX LogP: 3.63 | CX LogD: 1.81 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.83 | Np Likeness Score: -2.01 |
| 1. Zeng Y, Cao R, Zhang T, Li S, Zhong W.. (2015) Design and synthesis of piperidine derivatives as novel human heat shock protein 70 inhibitors for the treatment of drug-resistant tumors., 97 [PMID:25935385] [10.1016/j.ejmech.2015.04.043] |
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