| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4543327
Max Phase: Preclinical
Molecular Formula: C18H16N4O3S2
Molecular Weight: 400.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccc(N)cc4[nH]3)o2)C1=O
Standard InChI: InChI=1S/C18H16N4O3S2/c1-9(2)22-16(23)14(26-18(22)24)8-11-4-6-15(25-11)27-17-20-12-5-3-10(19)7-13(12)21-17/h3-9H,19H2,1-2H3,(H,20,21)/b14-8-
Standard InChI Key: YFXDTGJKDPDLSB-ZSOIEALJSA-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 |
|---|
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: 400.49 | Molecular Weight (Monoisotopic): 400.0664 | AlogP: 4.33 | #Rotatable Bonds: 4 |
| Polar Surface Area: 105.22 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.50 | CX Basic pKa: 4.49 | CX LogP: 3.33 | CX LogD: 3.33 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: -1.84 |
References
| 1. (2018) Myc modulators and uses thereof, |
Source
Source(1):