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ID: ALA5200715
Max Phase: Preclinical
Molecular Formula: C22H16N4OS
Molecular Weight: 384.46
Associated Items:
Representations
Canonical SMILES: Cc1cc(C#Cc2ccccc2)cc2c(=O)[nH]c(CSc3ncccn3)nc12
Standard InChI: InChI=1S/C22H16N4OS/c1-15-12-17(9-8-16-6-3-2-4-7-16)13-18-20(15)25-19(26-21(18)27)14-28-22-23-10-5-11-24-22/h2-7,10-13H,14H2,1H3,(H,25,26,27)
Standard InChI Key: JKHJQNAEDOTABT-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 15 178 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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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: 384.46 | Molecular Weight (Monoisotopic): 384.1045 | AlogP: 3.71 | #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: 9.70 | CX Basic pKa: 5.06 | CX LogP: 4.15 | CX LogD: 4.17 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.33 | Np Likeness Score: -1.53 |
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):