| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4463878
Max Phase: Preclinical
Molecular Formula: C25H20N4O4S2
Molecular Weight: 504.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccc(NC(=O)c5ccccc5)cc4[nH]3)o2)C1=O
Standard InChI: InChI=1S/C25H20N4O4S2/c1-14(2)29-23(31)20(34-25(29)32)13-17-9-11-21(33-17)35-24-27-18-10-8-16(12-19(18)28-24)26-22(30)15-6-4-3-5-7-15/h3-14H,1-2H3,(H,26,30)(H,27,28)/b20-13-
Standard InChI Key: JSFLTEPNNAIZQO-MOSHPQCFSA-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: 504.59 | Molecular Weight (Monoisotopic): 504.0926 | AlogP: 6.00 | #Rotatable Bonds: 6 |
| Polar Surface Area: 108.30 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.60 | CX Basic pKa: 3.75 | CX LogP: 5.25 | CX LogD: 5.25 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.31 | Np Likeness Score: -1.98 |
References
| 1. (2018) Myc modulators and uses thereof, |
Source
Source(1):