| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4571888
Max Phase: Preclinical
Molecular Formula: C21H21N3O3S2
Molecular Weight: 427.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccc2nc(Sc3ccc(/C=C4\SC(=O)N(C(C)C)C4=O)o3)[nH]c2c1
Standard InChI: InChI=1S/C21H21N3O3S2/c1-11(2)13-5-7-15-16(9-13)23-20(22-15)29-18-8-6-14(27-18)10-17-19(25)24(12(3)4)21(26)28-17/h5-12H,1-4H3,(H,22,23)/b17-10-
Standard InChI Key: YQRYRJKKXYXDDA-YVLHZVERSA-N
Associated Targets(Human)
NCI-H1975 4994 Activities
NAMALVA 207 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Myc proto-oncogene protein 1178 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: Unknown | 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 |
|---|
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: 427.55 | Molecular Weight (Monoisotopic): 427.1024 | AlogP: 5.88 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.20 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.97 | CX Basic pKa: 3.88 | CX LogP: 5.40 | CX LogD: 5.40 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -1.75 |
References
| 1. (2018) Myc modulators and uses thereof, |
Source
Source(1):