| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4449950
Max Phase: Preclinical
Molecular Formula: C32H28N2O4S
Molecular Weight: 536.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1N(CCS(=O)(=O)c2ccccc2)Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]12Cc1ccccc1
Standard InChI: InChI=1S/C32H28N2O4S/c35-31-32(22-24-12-4-1-5-13-24)29(38-30(33-32)25-14-6-2-7-15-25)28-19-11-10-16-26(28)23-34(31)20-21-39(36,37)27-17-8-3-9-18-27/h1-19,29H,20-23H2/t29-,32-/m0/s1
Standard InChI Key: AUPOISKEBNQLRH-NYDCQLBNSA-N
Associated Targets(Human)
Myc proto-oncogene protein 1178 Activities
ST486 111 Activities
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Protein max 98 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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c-Myc/Max 258 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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P3HR-1 52 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: 536.65 | Molecular Weight (Monoisotopic): 536.1770 | AlogP: 5.00 | #Rotatable Bonds: 7 |
| Polar Surface Area: 76.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.56 | CX LogD: 5.56 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.33 | Np Likeness Score: -0.49 |
References
| 1. (2017) Max binders as myc modulators and uses thereof, |
| 2. (2017) Max binders as myc modulators and uses thereof, |
Source
Source(1):