| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5290836
Max Phase: Preclinical
Molecular Formula: C26H27ClN2OS
Molecular Weight: 451.04
Associated Items:
Representations
Canonical SMILES: CCn1c(SCc2ccc(Cl)cc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
Standard InChI: InChI=1S/C26H27ClN2OS/c1-2-29-24(30)22-23(28-25(29)31-17-18-10-12-20(27)13-11-18)21-9-5-4-8-19(21)16-26(22)14-6-3-7-15-26/h4-5,8-13H,2-3,6-7,14-17H2,1H3
Standard InChI Key: YDSUQOASQHRGEG-UHFFFAOYSA-N
Associated Targets(non-human)
Monoamine oxidase A 2058 Activities
Ehrlich 1318 Activities
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Sarcoma-180 387 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 451.04 | Molecular Weight (Monoisotopic): 450.1533 | AlogP: 6.63 | #Rotatable Bonds: 4 |
| Polar Surface Area: 34.89 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.87 | CX LogD: 6.87 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.33 | Np Likeness Score: -1.35 |
References
| 1. Bora D, Kaushal A, Shankaraiah N.. (2021) Anticancer potential of spirocompounds in medicinal chemistry: A pentennial expedition., 215 [PMID:33601313] [10.1016/j.ejmech.2021.113263] |
Source
Source(1):