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ID: ALA3805627
Max Phase: Preclinical
Molecular Formula: C23H25N5O3
Molecular Weight: 419.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(=O)[nH]c(CCCC(=O)N3CCC(Oc4ccc(C#N)cc4)CC3)nn12
Standard InChI: InChI=1S/C23H25N5O3/c1-16-5-10-20-23(30)25-21(26-28(16)20)3-2-4-22(29)27-13-11-19(12-14-27)31-18-8-6-17(15-24)7-9-18/h5-10,19H,2-4,11-14H2,1H3,(H,25,26,30)
Standard InChI Key: CEKWANGMSIIGAG-UHFFFAOYSA-N
Associated Targets(Human)
Tankyrase 1/2 384 Activities
Tankyrase-2 1531 Activities
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Tankyrase-1 1241 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: 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: 419.49 | Molecular Weight (Monoisotopic): 419.1957 | AlogP: 2.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 103.49 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.40 | CX Basic pKa: 2.52 | CX LogP: 1.21 | CX LogD: 1.21 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.66 | Np Likeness Score: -1.37 |
References
| 1. Abdel-Magid AF.. (2016) Potential Use of Inhibitors of Tankyrases and PARP-1 as Treatment for Cancer and Other Diseases., 7 (3): [PMID:26985304] [10.1021/acsmedchemlett.6b00017] |
Source
Source(1):