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ID: ALA4060134
Max Phase: Preclinical
Molecular Formula: C24H22N10O2
Molecular Weight: 482.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cnc(C(=O)N2CCN(C(=O)c3ccc(Nc4nc5ccccc5n5nnnc45)cc3)CC2)c1
Standard InChI: InChI=1S/C24H22N10O2/c1-31-14-19(25-15-31)24(36)33-12-10-32(11-13-33)23(35)16-6-8-17(9-7-16)26-21-22-28-29-30-34(22)20-5-3-2-4-18(20)27-21/h2-9,14-15H,10-13H2,1H3,(H,26,27)
Standard InChI Key: YFNNDVKJUPAWSW-UHFFFAOYSA-N
Associated Targets(Human)
Tankyrase-1 1241 Activities
Tankyrase-2 1531 Activities
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Poly [ADP-ribose] polymerase-1 6206 Activities
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Poly [ADP-ribose] polymerase 2 1185 Activities
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Poly [ADP-ribose] polymerase 4 71 Activities
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Poly [ADP-ribose] polymerase 11 83 Activities
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Poly [ADP-ribose] polymerase 14 380 Activities
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Mono [ADP-ribose] polymerase PARP16 46 Activities
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GDP-mannose 4,6 dehydratase 2 Activities
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Sjoegren syndrome/scleroderma autoantigen 1 2 Activities
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HERG 29587 Activities
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Phosphodiesterase 3A 3309 Activities
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Solute carrier organic anion transporter family member 1B1 2672 Activities
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Serotonin 3a (5-HT3a) receptor 3366 Activities
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Acetylcholine receptor protein alpha chain 98 Activities
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A704 149 Activities
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Caov-3 cell line 328 Activities
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SW 954 148 Activities
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HCC38 164 Activities
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NCI-H292 733 Activities
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WI-38 2654 Activities
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HuP-T4 128 Activities
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NCI-H522 44358 Activities
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HCC1937 423 Activities
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DU-145 51482 Activities
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SW1353 113 Activities
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HCC1143 70 Activities
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SW48 312 Activities
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DoTc2-4510 105 Activities
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OVCAR-3 48710 Activities
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A 172 535 Activities
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HCC1954 381 Activities
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SCC-25 178 Activities
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DBTRG-05MG 288 Activities
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CAKI-1 44928 Activities
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T84 240 Activities
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NCI-H747 140 Activities
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C-4-II 40 Activities
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JEG-3 107 Activities
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RL95-2 67 Activities
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BeWo 124 Activities
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SW1417 111 Activities
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COLO 320DM 191 Activities
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SW837 110 Activities
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BT-549 31254 Activities
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SK-BR-3 5175 Activities
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C3A 109 Activities
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SiHa 2051 Activities
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HPAF-II 132 Activities
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PANC-08-13 100 Activities
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SW1783 113 Activities
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A204 242 Activities
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Poly [ADP-ribose] polymerase 10 418 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 482.51 | Molecular Weight (Monoisotopic): 482.1927 | AlogP: 1.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 126.44 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.41 | CX Basic pKa: 3.35 | CX LogP: 1.74 | CX LogD: 1.74 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.41 | Np Likeness Score: -1.74 |
References
| 1. Thomson DW, Wagner AJ, Bantscheff M, Benson RE, Dittus L, Duempelfeld B, Drewes G, Krause J, Moore JT, Mueller K, Poeckel D, Rau C, Salzer E, Shewchuk L, Hopf C, Emery JG, Muelbaier M.. (2017) Discovery of a Highly Selective Tankyrase Inhibitor Displaying Growth Inhibition Effects against a Diverse Range of Tumor Derived Cell Lines., 60 (13): [PMID:28591512] [10.1021/acs.jmedchem.7b00137] |
Source
Source(1):