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ID: ALA5084343
Max Phase: Preclinical
Molecular Formula: C12H9NO2S
Molecular Weight: 231.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(=O)[nH]c3sccc3c2c1
Standard InChI: InChI=1S/C12H9NO2S/c1-15-7-2-3-8-10(6-7)9-4-5-16-12(9)13-11(8)14/h2-6H,1H3,(H,13,14)
Standard InChI Key: HTTRFYNWHOXUPE-UHFFFAOYSA-N
Associated Targets(Human)
Poly [ADP-ribose] polymerase 15 178 Activities
Poly [ADP-ribose] polymerase 14 380 Activities
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Poly [ADP-ribose] polymerase 10 418 Activities
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Tankyrase-2 1531 Activities
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Poly [ADP-ribose] polymerase 2 1185 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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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: 231.28 | Molecular Weight (Monoisotopic): 231.0354 | AlogP: 2.75 | #Rotatable Bonds: 1 |
| Polar Surface Area: 42.09 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.53 | CX LogD: 2.53 |
| Aromatic Rings: 3 | Heavy Atoms: 16 | QED Weighted: 0.70 | Np Likeness Score: -0.86 |
References
| 1. Maksimainen MM, Murthy S, Sowa ST, Galera-Prat A, Rolina E, Heiskanen JP, Lehtiö L.. (2021) Analogs of TIQ-A as inhibitors of human mono-ADP-ribosylating PARPs., 52 [PMID:34801828] [10.1016/j.bmc.2021.116511] |
Source
Source(1):