| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4532423
Max Phase: Preclinical
Molecular Formula: C22H27N5O2S2
Molecular Weight: 457.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCN(C(C)CN1CCOCC1)C2
Standard InChI: InChI=1S/C22H27N5O2S2/c1-14(12-26-7-9-29-10-8-26)27-6-4-16-19(13-27)31-21(24-15(2)28)20(16)22-25-17-11-23-5-3-18(17)30-22/h3,5,11,14H,4,6-10,12-13H2,1-2H3,(H,24,28)
Standard InChI Key: TWBKQBNBHMVXIA-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 457.63 | Molecular Weight (Monoisotopic): 457.1606 | AlogP: 3.46 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.59 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.57 | CX Basic pKa: 7.38 | CX LogP: 2.44 | CX LogD: 2.14 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.63 | Np Likeness Score: -2.02 |
References
| 1. (2018) Compounds for the modulation of myc activity, |
Source
Source(1):