ID: ALA3416500
Chembl Id: CHEMBL3416500
PubChem CID: 118190226
Max Phase: Preclinical
Molecular Formula: C19H23N5O
Molecular Weight: 337.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(N2CCC(N(C)Cc3ccccc3C#N)CC2)ncn1
Standard InChI: InChI=1S/C19H23N5O/c1-23(13-16-6-4-3-5-15(16)12-20)17-7-9-24(10-8-17)18-11-19(25-2)22-14-21-18/h3-6,11,14,17H,7-10,13H2,1-2H3
Standard InChI Key: VPMVRCWTRASJTG-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: 337.43 | Molecular Weight (Monoisotopic): 337.1903 | AlogP: 2.46 | #Rotatable Bonds: 5 |
| Polar Surface Area: 65.28 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.00 | CX LogP: 2.80 | CX LogD: 2.09 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.83 | Np Likeness Score: -2.08 |
| 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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