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ID: ALA1513264
Max Phase: Preclinical
Molecular Formula: C23H22N4O5S
Molecular Weight: 466.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2occ(CC(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)c2c1
Standard InChI: InChI=1S/C23H22N4O5S/c1-14-10-15(2)25-23(24-14)27-33(29,30)19-7-4-17(5-8-19)26-22(28)11-16-13-32-21-9-6-18(31-3)12-20(16)21/h4-10,12-13H,11H2,1-3H3,(H,26,28)(H,24,25,27)
Standard InChI Key: HLTLCVHCEVOEJZ-UHFFFAOYSA-N
Associated Targets(Human)
POLB Tchem DNA polymerase beta (23632 Activities)
POLI Tchem DNA polymerase iota (116820 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
Cruzipain (33337 Activities)
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Luciferin 4-monooxygenase (66902 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: 466.52 | Molecular Weight (Monoisotopic): 466.1311 | AlogP: 3.83 | #Rotatable Bonds: 7 |
| Polar Surface Area: 123.42 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.88 | CX Basic pKa: | CX LogP: 2.55 | CX LogD: 2.06 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.42 | Np Likeness Score: -1.50 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):