| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4592135
Max Phase: Preclinical
Molecular Formula: C21H22N6OS2
Molecular Weight: 438.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1(C#N)CN(CCC(=O)Nc2sc3c(c2-c2nc4cnccc4s2)CCNC3)C1
Standard InChI: InChI=1S/C21H22N6OS2/c1-21(10-22)11-27(12-21)7-4-17(28)26-20-18(13-2-5-24-9-16(13)30-20)19-25-14-8-23-6-3-15(14)29-19/h3,6,8,24H,2,4-5,7,9,11-12H2,1H3,(H,26,28)
Standard InChI Key: TYZLKBHFQZHLGG-UHFFFAOYSA-N
Associated Targets(Human)
Myc proto-oncogene protein 1178 Activities
NCI-H2171 837 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 |
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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: 438.58 | Molecular Weight (Monoisotopic): 438.1297 | AlogP: 3.24 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.94 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.49 | CX Basic pKa: 8.43 | CX LogP: 2.07 | CX LogD: 1.00 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.64 | Np Likeness Score: -1.63 |
References
| 1. (2018) Compounds for the modulation of myc activity, |
Source
Source(1):