| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4454359
Max Phase: Preclinical
Molecular Formula: C30H39N3O3
Molecular Weight: 489.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCC(Cc2ccc(/C=C/C(=O)/C=C/c3ccc(CN4CCN(C)CC4)c(O)c3)cc2O)CC1
Standard InChI: InChI=1S/C30H39N3O3/c1-31-13-11-25(12-14-31)19-26-7-3-23(20-29(26)35)5-9-28(34)10-6-24-4-8-27(30(36)21-24)22-33-17-15-32(2)16-18-33/h3-10,20-21,25,35-36H,11-19,22H2,1-2H3/b9-5+,10-6+
Standard InChI Key: QWGQYSSBGMVSOI-NXZHAISVSA-N
Associated Targets(Human)
HL-60 67320 Activities
HSC-2 771 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HSC-3 372 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HSC-4 439 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: 489.66 | Molecular Weight (Monoisotopic): 489.2991 | AlogP: 4.03 | #Rotatable Bonds: 8 |
| Polar Surface Area: 67.25 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.57 | CX Basic pKa: 9.22 | CX LogP: 3.91 | CX LogD: 2.59 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.55 | Np Likeness Score: -0.07 |
References
| 1. Rodrigues FC, Anil Kumar NV, Thakur G.. (2019) Developments in the anticancer activity of structurally modified curcumin: An up-to-date review., 177 [PMID:31129455] [10.1016/j.ejmech.2019.04.058] |
Source
Source(1):