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ID: ALA5077731
Max Phase: Preclinical
Molecular Formula: C11H7NO2S
Molecular Weight: 217.25
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c2sccc2c2cc(O)ccc12
Standard InChI: InChI=1S/C11H7NO2S/c13-6-1-2-7-9(5-6)8-3-4-15-11(8)12-10(7)14/h1-5,13H,(H,12,14)
Standard InChI Key: UYVFDEFXTXVVAF-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: 217.25 | Molecular Weight (Monoisotopic): 217.0197 | AlogP: 2.45 | #Rotatable Bonds: 0 |
| Polar Surface Area: 53.09 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.42 | CX Basic pKa: | CX LogP: 2.38 | CX LogD: 2.34 |
| Aromatic Rings: 3 | Heavy Atoms: 15 | QED Weighted: 0.61 | Np Likeness Score: -0.37 |
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):