| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5316221
Max Phase: Preclinical
Molecular Formula: C28H20Br4N2O2S
Molecular Weight: 768.16
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1cccc(Br)c1)[C@H]1[C@H](c2cccc(Br)c2)C2CSCN2[C@]12C(=O)Nc1cc(Br)c(Br)cc12
Standard InChI: InChI=1S/C28H20Br4N2O2S/c29-17-5-1-3-15(9-17)7-8-24(35)26-25(16-4-2-6-18(30)10-16)23-13-37-14-34(23)28(26)19-11-20(31)21(32)12-22(19)33-27(28)36/h1-12,23,25-26H,13-14H2,(H,33,36)/b8-7+/t23?,25-,26+,28+/m1/s1
Standard InChI Key: CSGCYJYJVRZZIK-OZYJNUJMSA-N
Associated Targets(Human)
HepG2 (196354 Activities)
HCT-116 (91556 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: | 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: 768.16 | Molecular Weight (Monoisotopic): 763.7979 | AlogP: 7.96 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.30 | CX Basic pKa: 2.40 | CX LogP: 8.51 | CX LogD: 8.51 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.27 | Np Likeness Score: 0.05 |
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):