| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4574226
Max Phase: Preclinical
Molecular Formula: C20H17N3O5S2
Molecular Weight: 443.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc2nc(Sc3ccc(/C=C4\SC(=O)N(C(C)C)C4=O)o3)[nH]c2c1
Standard InChI: InChI=1S/C20H17N3O5S2/c1-10(2)23-17(24)15(29-20(23)26)9-12-5-7-16(28-12)30-19-21-13-6-4-11(18(25)27-3)8-14(13)22-19/h4-10H,1-3H3,(H,21,22)/b15-9-
Standard InChI Key: NNBGAJWKVDTIBX-DHDCSXOGSA-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 |
|---|
Properties
| Molecular Weight: 443.51 | Molecular Weight (Monoisotopic): 443.0610 | AlogP: 4.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 105.50 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.02 | CX Basic pKa: 3.23 | CX LogP: 4.16 | CX LogD: 4.08 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.45 | Np Likeness Score: -1.76 |
References
| 1. (2018) Myc modulators and uses thereof, |
Source
Source(1):