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ID: ALA3207671
Max Phase: Preclinical
Molecular Formula: C24H29N3O4S
Molecular Weight: 455.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CSCC(=O)N/N=C/c2ccc(OCC(=O)N3CCCCC3)cc2)cc1
Standard InChI: InChI=1S/C24H29N3O4S/c1-30-21-9-7-20(8-10-21)17-32-18-23(28)26-25-15-19-5-11-22(12-6-19)31-16-24(29)27-13-3-2-4-14-27/h5-12,15H,2-4,13-14,16-18H2,1H3,(H,26,28)/b25-15+
Standard InChI Key: LHZWZXSVKOTJPW-MFKUBSTISA-N
Associated Targets(Human)
Regulator of G-protein signaling 12 93 Activities
Microtubule-associated protein tau 95507 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Probable DNA dC->dU-editing enzyme APOBEC-3A 890 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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DNA polymerase iota 116820 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Ferritin light chain 43324 Activities
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Beta-lactamase AmpC 62480 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: 455.58 | Molecular Weight (Monoisotopic): 455.1879 | AlogP: 3.47 | #Rotatable Bonds: 10 |
| Polar Surface Area: 80.23 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.75 | CX Basic pKa: 1.62 | CX LogP: 3.00 | CX LogD: 3.00 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.44 | Np Likeness Score: -1.75 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):