| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Apratoxin A
ID: ALA5278674
Chembl Id: CHEMBL5278674
Max Phase: Preclinical
Molecular Formula: C45H69N5O8S
Molecular Weight: 840.14
Associated Items:
Names and Identifiers
Canonical SMILES: CC[C@@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@H](C(C)(C)C)C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@@H](/C=C(\C)C(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N(C)[C@@H](C)C(=O)N1C)CS2
Standard InChI: InChI=1S/C45H69N5O8S/c1-13-27(3)38-43(55)50-20-14-15-35(50)44(56)58-37(45(7,8)9)22-26(2)21-36(51)29(5)40-46-32(25-59-40)23-28(4)39(52)47-34(24-31-16-18-33(57-12)19-17-31)42(54)48(10)30(6)41(53)49(38)11/h16-19,23,26-27,29-30,32,34-38,51H,13-15,20-22,24-25H2,1-12H3,(H,47,52)/b28-23+/t26-,27+,29-,30-,32-,34-,35-,36-,37-,38-/m0/s1
Standard InChI Key: KXUJXPZXILTXDA-VCIHXNSVSA-N
Alternative Forms
Associated Targets(Human)
HeLa (62764 Activities)
LoVo (4724 Activities)
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KB (17409 Activities)
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Associated Targets(non-human)
N2a (708 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 |
|---|
Calculated Properties
| Molecular Weight: 840.14 | Molecular Weight (Monoisotopic): 839.4867 | AlogP: 5.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 158.15 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.90 | CX Basic pKa: 3.96 | CX LogP: 5.49 | CX LogD: 5.49 |
| Aromatic Rings: 1 | Heavy Atoms: 59 | QED Weighted: 0.38 | Np Likeness Score: 1.18 |
References
| 1. Xu J, Zhang T, Yao J, Lu J, Liu Z, Ding L.. (2020) Recent advances in chemistry and bioactivity of marine cyanobacteria Moorea species., 201 [PMID:32652435] [10.1016/j.ejmech.2020.112473] |
Source
Source(1):