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ID: ALA3291333
Max Phase: Preclinical
Molecular Formula: C20H23N3O2S
Molecular Weight: 369.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(C(=O)N2CCC(N(C)C)CC2)sc2c1[nH]c(=O)c1ccccc12
Standard InChI: InChI=1S/C20H23N3O2S/c1-12-16-18(14-6-4-5-7-15(14)19(24)21-16)26-17(12)20(25)23-10-8-13(9-11-23)22(2)3/h4-7,13H,8-11H2,1-3H3,(H,21,24)
Standard InChI Key: HXFCZVDLWKIFFO-UHFFFAOYSA-N
Associated Targets(Human)
Poly [ADP-ribose] polymerase-1 6206 Activities
Associated Targets(non-human)
V79 1637 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: 369.49 | Molecular Weight (Monoisotopic): 369.1511 | AlogP: 3.22 | #Rotatable Bonds: 2 |
| Polar Surface Area: 56.41 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.90 | CX Basic pKa: 9.68 | CX LogP: 2.49 | CX LogD: 0.23 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.75 | Np Likeness Score: -1.30 |
References
| 1. Chen J, Peng H, He J, Huan X, Miao Z, Yang C.. (2014) Synthesis of isoquinolinone-based tricycles as novel poly(ADP-ribose) polymerase-1 (PARP-1) inhibitors., 24 (12): [PMID:24815508] [10.1016/j.bmcl.2014.04.061] |
Source
Source(1):