| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Spindlactone B
ID: ALA5080850
Max Phase: Preclinical
Molecular Formula: C27H22N2O5
Molecular Weight: 454.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(Cc1ccncc1)Cc1c(O)ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc12
Standard InChI: InChI=1S/C27H22N2O5/c1-2-29(15-17-9-11-28-12-10-17)16-22-23(30)8-7-19-20(14-25(31)34-26(19)22)21-13-18-5-3-4-6-24(18)33-27(21)32/h3-14,30H,2,15-16H2,1H3
Standard InChI Key: IGRGLGHQFJOWOD-UHFFFAOYSA-N
Associated Targets(Human)
JIMT-1 (237 Activities)
MDA-MB-436 (532 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MDA-MB-157 (173 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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BT-474 (2113 Activities)
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MCF-12A (112 Activities)
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RT-112 (346 Activities)
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RT-4 (268 Activities)
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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 |
|---|
Properties
| Molecular Weight: 454.48 | Molecular Weight (Monoisotopic): 454.1529 | AlogP: 4.69 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.78 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.42 | CX Basic pKa: 8.14 | CX LogP: 2.24 | CX LogD: 2.26 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.37 | Np Likeness Score: -0.43 |
References
| 1. (2021) Highly potent tacc3 inhibitor as a novel anticancer drug candidate, |
| 2. (2021) Isoxazole derivatives targeting tacc3 as anticancer agents, |
Source
Source(1):