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ID: ALA5076823
Max Phase: Preclinical
Molecular Formula: C18H13NO2S
Molecular Weight: 307.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c2sccc2c2cc(OCc3ccccc3)ccc12
Standard InChI: InChI=1S/C18H13NO2S/c20-17-14-7-6-13(21-11-12-4-2-1-3-5-12)10-16(14)15-8-9-22-18(15)19-17/h1-10H,11H2,(H,19,20)
Standard InChI Key: DQIYFADDZCXPMK-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: 307.37 | Molecular Weight (Monoisotopic): 307.0667 | AlogP: 4.32 | #Rotatable Bonds: 3 |
| 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: 4.25 | CX LogD: 4.25 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.61 | Np Likeness Score: -0.90 |
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):