| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4456540
Max Phase: Preclinical
Molecular Formula: C31H35N5O5S2
Molecular Weight: 621.79
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CCN(CC(=O)NCCCn1c(Sc2ccc(/C=C3\SC(=O)N(C(C)C)C3=O)o2)nc2ccccc21)C(=O)CCCC
Standard InChI: InChI=1S/C31H35N5O5S2/c1-5-7-13-27(38)34(17-6-2)20-26(37)32-16-10-18-35-24-12-9-8-11-23(24)33-30(35)43-28-15-14-22(41-28)19-25-29(39)36(21(3)4)31(40)42-25/h2,8-9,11-12,14-15,19,21H,5,7,10,13,16-18,20H2,1,3-4H3,(H,32,37)/b25-19-
Standard InChI Key: JJMIVAUFPAKKHS-PLRJNAJWSA-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: 621.79 | Molecular Weight (Monoisotopic): 621.2080 | AlogP: 5.38 | #Rotatable Bonds: 14 |
| Polar Surface Area: 117.75 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.55 | CX LogP: 4.40 | CX LogD: 4.40 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.14 | Np Likeness Score: -2.03 |
References
| 1. (2018) Myc modulators and uses thereof, |
Source
Source(1):