| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4464803
Max Phase: Preclinical
Molecular Formula: C21H21ClN4O2S
Molecular Weight: 392.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cl.NCCCn1c(Sc2ccc(C(=O)Nc3ccccc3)o2)nc2ccccc21
Standard InChI: InChI=1S/C21H20N4O2S.ClH/c22-13-6-14-25-17-10-5-4-9-16(17)24-21(25)28-19-12-11-18(27-19)20(26)23-15-7-2-1-3-8-15;/h1-5,7-12H,6,13-14,22H2,(H,23,26);1H
Standard InChI Key: YWGMKPQIRBZZEV-UHFFFAOYSA-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 |
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Properties
| Molecular Weight: 392.48 | Molecular Weight (Monoisotopic): 392.1307 | AlogP: 4.38 | #Rotatable Bonds: 7 |
| Polar Surface Area: 86.08 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.64 | CX Basic pKa: 10.31 | CX LogP: 3.86 | CX LogD: 1.19 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: -1.77 |
References
| 1. (2018) Myc modulators and uses thereof, |
Source
Source(1):