| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4591866
Max Phase: Preclinical
Molecular Formula: C27H30N4O4S3
Molecular Weight: 570.76
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cccc(S(C)(=O)=O)c4)ccc3s1)CCNC2
Standard InChI: InChI=1S/C27H30N4O4S3/c1-35-13-12-28-11-9-24(32)31-27-25(20-8-10-29-16-23(20)37-27)26-30-21-15-18(6-7-22(21)36-26)17-4-3-5-19(14-17)38(2,33)34/h3-7,14-15,28-29H,8-13,16H2,1-2H3,(H,31,32)
Standard InChI Key: DGTUPHRDGGFELB-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 |
|---|
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: 570.76 | Molecular Weight (Monoisotopic): 570.1429 | AlogP: 4.31 | #Rotatable Bonds: 10 |
| Polar Surface Area: 109.42 | Molecular Species: BASE | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.51 | CX Basic pKa: 9.13 | CX LogP: 3.06 | CX LogD: 0.52 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.24 | Np Likeness Score: -1.85 |
References
| 1. (2018) Compounds for the modulation of myc activity, |
Source
Source(1):