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ID: ALA2441956
Max Phase: Preclinical
Molecular Formula: C23H21NO5
Molecular Weight: 391.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C(=O)CC(=O)/C=C/c1cn(Cc2ccc(O)cc2)c2ccccc12
Standard InChI: InChI=1S/C23H21NO5/c1-2-29-23(28)22(27)13-19(26)12-9-17-15-24(21-6-4-3-5-20(17)21)14-16-7-10-18(25)11-8-16/h3-12,15,25H,2,13-14H2,1H3/b12-9+
Standard InChI Key: UATCWTXNLKHVAG-FMIVXFBMSA-N
Associated Targets(Human)
HeLa 62764 Activities
MOLT-4 49676 Activities
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DNA polymerase beta 23632 Activities
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DNA polymerase lambda 184 Activities
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Terminal deoxynucleotidyltransferase 76 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: 391.42 | Molecular Weight (Monoisotopic): 391.1420 | AlogP: 3.50 | #Rotatable Bonds: 8 |
| Polar Surface Area: 85.60 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.01 | CX Basic pKa: | CX LogP: 5.13 | CX LogD: 5.12 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.27 | Np Likeness Score: -0.23 |
References
| 1. Costi R, Crucitti GC, Pescatori L, Messore A, Scipione L, Tortorella S, Amoroso A, Crespan E, Campiglia P, Maresca B, Porta A, Granata I, Novellino E, Gouge J, Delarue M, Maga G, Di Santo R.. (2013) New nucleotide-competitive non-nucleoside inhibitors of terminal deoxynucleotidyl transferase: discovery, characterization, and crystal structure in complex with the target., 56 (18): [PMID:23968551] [10.1021/jm4010187] |
Source
Source(1):