| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4449302
Max Phase: Preclinical
Molecular Formula: C36H28N4O5S2
Molecular Weight: 660.78
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CCCN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CCCNC(=O)c3ccc(C(=O)c4ccccc4)cc3)o2)C1=O
Standard InChI: InChI=1S/C36H28N4O5S2/c1-2-3-21-40-34(43)30(46-36(40)44)23-27-18-19-31(45-27)47-35-38-28-12-7-8-13-29(28)39(35)22-9-20-37-33(42)26-16-14-25(15-17-26)32(41)24-10-5-4-6-11-24/h1,4-8,10-19,23H,3,9,20-22H2,(H,37,42)/b30-23-
Standard InChI Key: QGFJZJYSFFQANO-WMMMYUQOSA-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: 660.78 | Molecular Weight (Monoisotopic): 660.1501 | AlogP: 6.89 | #Rotatable Bonds: 12 |
| Polar Surface Area: 114.51 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.55 | CX LogP: 6.52 | CX LogD: 6.52 |
| Aromatic Rings: 5 | Heavy Atoms: 47 | QED Weighted: 0.07 | Np Likeness Score: -1.60 |
References
| 1. (2018) Myc modulators and uses thereof, |
Source
Source(1):