| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4439086
Max Phase: Preclinical
Molecular Formula: C22H17N3O3S2
Molecular Weight: 435.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)N1C(=O)S/C(=C\c2cc3ccc(Sc4nc5ccccc5[nH]4)cc3o2)C1=O
Standard InChI: InChI=1S/C22H17N3O3S2/c1-12(2)25-20(26)19(30-22(25)27)10-14-9-13-7-8-15(11-18(13)28-14)29-21-23-16-5-3-4-6-17(16)24-21/h3-12H,1-2H3,(H,23,24)/b19-10-
Standard InChI Key: MDRDYZOOUBFIEK-GRSHGNNSSA-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: 435.53 | Molecular Weight (Monoisotopic): 435.0711 | AlogP: 5.91 | #Rotatable Bonds: 4 |
| 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: 10.18 | CX Basic pKa: 3.98 | CX LogP: 5.09 | CX LogD: 5.08 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.40 | Np Likeness Score: -1.47 |
References
| 1. (2018) Myc modulators and uses thereof, |
Source
Source(1):