| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4557101
Max Phase: Preclinical
Molecular Formula: C35H49NO10
Molecular Weight: 643.77
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CO[C@@H](/C(C)=C/C=C/C(C)=C/c1coc(C)n1)[C@@H](C)[C@@H]1C[C@H](O)[C@@](C)(O)[C@@H](O)/C=C/[C@@H](C)[C@H]2C[C@H](CC(=O)O2)C[C@@H]2O[C@H]2C(=O)O1
Standard InChI: InChI=1S/C35H49NO10/c1-19(13-25-18-43-23(5)36-25)9-8-10-21(3)32(42-7)22(4)27-17-30(38)35(6,41)29(37)12-11-20(2)26-14-24(16-31(39)44-26)15-28-33(45-28)34(40)46-27/h8-13,18,20,22,24,26-30,32-33,37-38,41H,14-17H2,1-7H3/b9-8+,12-11+,19-13+,21-10+/t20-,22+,24+,26-,27+,28+,29+,30+,32+,33-,35+/m1/s1
Standard InChI Key: RUUJWYJBIJUUFH-DJVWWFDRSA-N
Associated Targets(Human)
TC-32 111 Activities
A673 619 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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SK-ES1 32 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Hep293TT 35 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 |
|---|
Properties
| Molecular Weight: 643.77 | Molecular Weight (Monoisotopic): 643.3356 | AlogP: 4.00 | #Rotatable Bonds: 7 |
| Polar Surface Area: 161.08 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.89 | CX Basic pKa: 0.58 | CX LogP: 2.56 | CX LogD: 2.56 |
| Aromatic Rings: 1 | Heavy Atoms: 46 | QED Weighted: 0.17 | Np Likeness Score: 2.24 |
References
| 1. Carter AC, Petersen CL, Wendt KL, Helff SK, Risinger AL, Mooberry SL, Cichewicz RH.. (2019) In Situ Ring Contraction and Transformation of the Rhizoxin Macrocycle through an Abiotic Pathway., 82 (4): [PMID:30865445] [10.1021/acs.jnatprod.8b00974] |
Source
Source(1):