ID: ALA3414593
Chembl Id: CHEMBL3414593
PubChem CID: 118190319
Max Phase: Preclinical
Molecular Formula: C18H22ClFN4O
Molecular Weight: 364.85
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(N2CCC(N(C)Cc3c(F)cccc3Cl)CC2)ncn1
Standard InChI: InChI=1S/C18H22ClFN4O/c1-23(11-14-15(19)4-3-5-16(14)20)13-6-8-24(9-7-13)17-10-18(25-2)22-12-21-17/h3-5,10,12-13H,6-9,11H2,1-2H3
Standard InChI Key: RKCKTNKNUUJHFQ-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 |
|---|
| Molecular Weight: 364.85 | Molecular Weight (Monoisotopic): 364.1466 | AlogP: 3.38 | #Rotatable Bonds: 5 |
| Polar Surface Area: 41.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.35 | CX LogP: 3.69 | CX LogD: 3.41 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.81 | Np Likeness Score: -2.31 |
| 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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