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ID: ALA5200299
Max Phase: Preclinical
Molecular Formula: C17H13IN2O3S
Molecular Weight: 452.27
Associated Items:
Representations
Canonical SMILES: Cc1cc(I)cc2c(=O)[nH]c(CSc3ccc(C(=O)O)cc3)nc12
Standard InChI: InChI=1S/C17H13IN2O3S/c1-9-6-11(18)7-13-15(9)19-14(20-16(13)21)8-24-12-4-2-10(3-5-12)17(22)23/h2-7H,8H2,1H3,(H,22,23)(H,19,20,21)
Standard InChI Key: BSRNPRNJYLDFIC-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 |
|---|
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: 452.27 | Molecular Weight (Monoisotopic): 451.9692 | AlogP: 3.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.05 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.03 | CX Basic pKa: 5.07 | CX LogP: 2.93 | CX LogD: 1.06 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.46 | 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):