| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4593297
Max Phase: Preclinical
Molecular Formula: C25H26FN5O2S2
Molecular Weight: 511.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cncc(F)c4)cc3s1)CCNC2
Standard InChI: InChI=1S/C25H26FN5O2S2/c1-33-9-8-27-7-5-22(32)31-25-23(18-4-6-28-14-21(18)35-25)24-30-19-3-2-15(11-20(19)34-24)16-10-17(26)13-29-12-16/h2-3,10-13,27-28H,4-9,14H2,1H3,(H,31,32)
Standard InChI Key: KMXAHYFRGORIMH-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: 511.65 | Molecular Weight (Monoisotopic): 511.1512 | AlogP: 4.44 | #Rotatable Bonds: 9 |
| Polar Surface Area: 88.17 | Molecular Species: BASE | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.51 | CX Basic pKa: 9.13 | CX LogP: 3.15 | CX LogD: 0.61 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.29 | Np Likeness Score: -1.89 |
References
| 1. (2018) Compounds for the modulation of myc activity, |
Source
Source(1):