| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3392644
Max Phase: Preclinical
Molecular Formula: C19H23ClN4O2S2
Molecular Weight: 439.01
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(Cl)cc3S(C)(=O)=O)CC2)c1
Standard InChI: InChI=1S/C19H23ClN4O2S2/c1-13-10-14(2)21-18(11-13)22-19(27)24-8-6-23(7-9-24)16-5-4-15(20)12-17(16)28(3,25)26/h4-5,10-12H,6-9H2,1-3H3,(H,21,22,27)
Standard InChI Key: DCLLMXAKOMJWDV-UHFFFAOYSA-N
Associated Targets(Human)
Aldehyde dehydrogenase 1A1 77053 Activities
Associated Targets(non-human)
4'-phosphopantetheinyl transferase ffp 24982 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: 439.01 | Molecular Weight (Monoisotopic): 438.0951 | AlogP: 3.27 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.48 | CX LogP: 3.42 | CX LogD: 3.42 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.74 | Np Likeness Score: -2.05 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):