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ID: ALA1435178
Max Phase: Preclinical
Molecular Formula: C25H29N3O5S
Molecular Weight: 483.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1ccc(NC(=O)CN2C(=O)CCc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)cc1
Standard InChI: InChI=1S/C25H29N3O5S/c1-17-11-13-27(14-12-17)34(32,33)22-8-9-23-20(15-22)5-10-25(31)28(23)16-24(30)26-21-6-3-19(4-7-21)18(2)29/h3-4,6-9,15,17H,5,10-14,16H2,1-2H3,(H,26,30)
Standard InChI Key: NCHAIQDWYYDOJA-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Microtubule-associated protein tau 95507 Activities
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DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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TAR DNA-binding protein 43 40113 Activities
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DNA polymerase kappa 8653 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Phosphoglycerate kinase, glycosomal 2184 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
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Mechanisms of Action
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Properties
| Molecular Weight: 483.59 | Molecular Weight (Monoisotopic): 483.1828 | AlogP: 3.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 103.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.20 | CX Basic pKa: | CX LogP: 2.04 | CX LogD: 2.04 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.64 | Np Likeness Score: -1.88 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):