| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4463755
Max Phase: Preclinical
Molecular Formula: C20H17N3O3S
Molecular Weight: 379.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)N1C(=O)S/C(=C\c2cccc(Oc3nc4ccccc4[nH]3)c2)C1=O
Standard InChI: InChI=1S/C20H17N3O3S/c1-12(2)23-18(24)17(27-20(23)25)11-13-6-5-7-14(10-13)26-19-21-15-8-3-4-9-16(15)22-19/h3-12H,1-2H3,(H,21,22)/b17-11-
Standard InChI Key: CECWVWLOQSGUKU-BOPFTXTBSA-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: 379.44 | Molecular Weight (Monoisotopic): 379.0991 | AlogP: 4.80 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.29 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.88 | CX Basic pKa: 2.72 | CX LogP: 4.32 | CX LogD: 4.31 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.66 | Np Likeness Score: -1.38 |
References
| 1. (2018) Myc modulators and uses thereof, |
Source
Source(1):