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ID: ALA1985073
Max Phase: Preclinical
Molecular Formula: C16H23N3S
Molecular Weight: 289.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCNC(=S)N/N=C1\CCCCc2ccccc21
Standard InChI: InChI=1S/C16H23N3S/c1-2-3-12-17-16(20)19-18-15-11-7-5-9-13-8-4-6-10-14(13)15/h4,6,8,10H,2-3,5,7,9,11-12H2,1H3,(H2,17,19,20)/b18-15+
Standard InChI Key: UBMLDNSHFQAQNH-OBGWFSINSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Lysine-specific demethylase 4A 52245 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Calpain 2 1172 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Nonstructural protein 1 33327 Activities
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HSP40, subfamily A, putative 505 Activities
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Plasmodium falciparum 966862 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: 289.45 | Molecular Weight (Monoisotopic): 289.1613 | AlogP: 3.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 36.42 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.36 | CX Basic pKa: 2.66 | CX LogP: 4.25 | CX LogD: 4.25 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.39 | Np Likeness Score: -1.38 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):