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ID: ALA2425791
Max Phase: Preclinical
Molecular Formula: C12H12N4OS
Molecular Weight: 260.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nnc2n1CCCS2)c1ccccc1
Standard InChI: InChI=1S/C12H12N4OS/c17-10(9-5-2-1-3-6-9)13-11-14-15-12-16(11)7-4-8-18-12/h1-3,5-6H,4,7-8H2,(H,13,14,17)
Standard InChI Key: YWWGDCFJYFTFQU-UHFFFAOYSA-N
Associated Targets(Human)
Poly [ADP-ribose] polymerase 2 1185 Activities
Poly [ADP-ribose] polymerase-1 6206 Activities
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Tankyrase-2 1531 Activities
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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 |
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Properties
| Molecular Weight: 260.32 | Molecular Weight (Monoisotopic): 260.0732 | AlogP: 2.03 | #Rotatable Bonds: 2 |
| Polar Surface Area: 59.81 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.22 | CX Basic pKa: 0.41 | CX LogP: 1.99 | CX LogD: 1.99 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.90 | Np Likeness Score: -1.82 |
References
| 1. Shultz MD, Majumdar D, Chin DN, Fortin PD, Feng Y, Gould T, Kirby CA, Stams T, Waters NJ, Shao W.. (2013) Structure-efficiency relationship of [1,2,4]triazol-3-ylamines as novel nicotinamide isosteres that inhibit tankyrases., 56 (17): [PMID:23879431] [10.1021/jm400826j] |
Source
Source(1):