The store will not work correctly when cookies are disabled.
ID: ALA3593716
Max Phase: Preclinical
Molecular Formula: C13H20N4O
Molecular Weight: 248.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1
Standard InChI: InChI=1S/C13H20N4O/c1-16-6-8-17(9-7-16)13-14-11-5-3-2-4-10(11)12(18)15-13/h2-9H2,1H3,(H,14,15,18)
Standard InChI Key: SQCWABLHLAOJBR-UHFFFAOYSA-N
Associated Targets(Human)
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 |
|---|
Properties
| Molecular Weight: 248.33 | Molecular Weight (Monoisotopic): 248.1637 | AlogP: 0.40 | #Rotatable Bonds: 1 |
| Polar Surface Area: 52.23 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.14 | CX Basic pKa: 7.42 | CX LogP: 0.32 | CX LogD: 0.23 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.78 | Np Likeness Score: -1.51 |
References
| 1. Nkizinkiko Y, Suneel Kumar BV, Jeankumar VU, Haikarainen T, Koivunen J, Madhuri C, Yogeeswari P, Venkannagari H, Obaji E, Pihlajaniemi T, Sriram D, Lehtiö L.. (2015) Discovery of potent and selective nonplanar tankyrase inhibiting nicotinamide mimics., 23 (15): [PMID:26183543] [10.1016/j.bmc.2015.06.063] |
