ID: ALA3752386
Chembl Id: CHEMBL3752386
PubChem CID: 89649815
Max Phase: Preclinical
Molecular Formula: C25H25ClN2O5
Molecular Weight: 468.94
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3Cl)CCOCC2)cc1
Standard InChI: InChI=1S/C25H25ClN2O5/c1-31-19-7-4-17(5-8-19)25(10-13-32-14-11-25)16-27-23(29)20-9-6-18(15-21(20)26)28-24(30)22-3-2-12-33-22/h2-9,12,15H,10-11,13-14,16H2,1H3,(H,27,29)(H,28,30)
Standard InChI Key: PFKDFLVWKSDYJO-UHFFFAOYSA-N
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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: 468.94 | Molecular Weight (Monoisotopic): 468.1452 | AlogP: 4.67 | #Rotatable Bonds: 7 |
| Polar Surface Area: 89.80 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.24 | CX Basic pKa: ┄ | CX LogP: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.53 | Np Likeness Score: -1.60 |
| 1. Haikarainen T, Waaler J, Ignatev A, Nkizinkiko Y, Venkannagari H, Obaji E, Krauss S, Lehtiö L.. (2016) Development and structural analysis of adenosine site binding tankyrase inhibitors., 26 (2): [PMID:26706174] [10.1016/j.bmcl.2015.12.018] |
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