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ID: ALA5173275
Max Phase: Preclinical
Molecular Formula: C17H14N4OS
Molecular Weight: 322.39
Associated Items:
Representations
Canonical SMILES: CC#Cc1cc(C)c2nc(CSc3ncccn3)[nH]c(=O)c2c1
Standard InChI: InChI=1S/C17H14N4OS/c1-3-5-12-8-11(2)15-13(9-12)16(22)21-14(20-15)10-23-17-18-6-4-7-19-17/h4,6-9H,10H2,1-2H3,(H,20,21,22)
Standard InChI Key: GPXOUXWROPRZGO-UHFFFAOYSA-N
Associated Targets(Human)
Poly [ADP-ribose] polymerase 4 71 Activities
Poly [ADP-ribose] polymerase 3 206 Activities
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Tankyrase-1 1241 Activities
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Poly [ADP-ribose] polymerase 6 23 Activities
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TCDD-inducible poly [ADP-ribose] polymerase 41 Activities
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Poly [ADP-ribose] polymerase 8 85 Activities
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Poly [ADP-ribose] polymerase 10 418 Activities
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Poly [ADP-ribose] polymerase 11 83 Activities
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Poly [ADP-ribose] polymerase 12 63 Activities
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Poly [ADP-ribose] polymerase 14 380 Activities
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Poly [ADP-ribose] polymerase 2 1185 Activities
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Poly [ADP-ribose] polymerase-1 6206 Activities
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Poly [ADP-ribose] polymerase 15 178 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 322.39 | Molecular Weight (Monoisotopic): 322.0888 | AlogP: 2.69 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.53 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.71 | CX Basic pKa: 5.12 | CX LogP: 3.02 | CX LogD: 3.03 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.46 | Np Likeness Score: -1.29 |
References
| 1. Kirby IT, Person A, Cohen M.. (2021) Rational design of selective inhibitors of PARP4., 12 (11.0): [PMID:34825190] [10.1039/D1MD00195G] |
Source
Source(1):