| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3392632
Max Phase: Preclinical
Molecular Formula: C17H23N7O2S2
Molecular Weight: 421.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(NS(C)(=O)=O)nn3)CC2)c1
Standard InChI: InChI=1S/C17H23N7O2S2/c1-12-10-13(2)18-15(11-12)19-17(27)24-8-6-23(7-9-24)16-5-4-14(20-21-16)22-28(3,25)26/h4-5,10-11H,6-9H2,1-3H3,(H,20,22)(H,18,19,27)
Standard InChI Key: CQCAKFYEQOBSFD-UHFFFAOYSA-N
Associated Targets(Human)
Aldehyde dehydrogenase 1A1 77053 Activities
Associated Targets(non-human)
4'-phosphopantetheinyl transferase ffp 24982 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 421.55 | Molecular Weight (Monoisotopic): 421.1355 | AlogP: 1.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 103.35 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.62 | CX Basic pKa: 4.48 | CX LogP: 1.34 | CX LogD: 1.16 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.71 | Np Likeness Score: -2.21 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):