| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5183328
Max Phase: Preclinical
Molecular Formula: C30H29IN4S
Molecular Weight: 477.66
Associated Items:
Representations
Canonical SMILES: CC[n+]1c(/C=C/c2ccc3c(c2)c2ccccc2n3CCCCn2ccnc2)sc2ccccc21.[I-]
Standard InChI: InChI=1S/C30H29N4S.HI/c1-2-33-28-11-5-6-12-29(28)35-30(33)16-14-23-13-15-27-25(21-23)24-9-3-4-10-26(24)34(27)19-8-7-18-32-20-17-31-22-32;/h3-6,9-17,20-22H,2,7-8,18-19H2,1H3;1H/q+1;/p-1
Standard InChI Key: TYCNQZSMXWIBPS-UHFFFAOYSA-M
Associated Targets(Human)
MCF7 (126967 Activities)
MDA-MB-231 (73002 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MCF-12A (112 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: 477.66 | Molecular Weight (Monoisotopic): 477.2107 | AlogP: 7.16 | #Rotatable Bonds: 8 |
| Polar Surface Area: 26.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.53 | CX LogP: 2.47 | CX LogD: 2.43 |
| Aromatic Rings: 6 | Heavy Atoms: 35 | QED Weighted: 0.17 | Np Likeness Score: -0.97 |
References
| 1. Wang G, Sun S, Guo H.. (2022) Current status of carbazole hybrids as anticancer agents., 229 [PMID:34838335] [10.1016/j.ejmech.2021.113999] |
Source
Source(1):