ID: ALA4452118
Max Phase: Preclinical
Molecular Formula: C33H48N2O3S
Molecular Weight: 552.83
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)Cc5sc(CC#N)nc5C(C)(C)[C@@H]4C(=O)C[C@]23C)O1
Standard InChI: InChI=1S/C33H48N2O3S/c1-28(2)12-9-13-33(8,38-28)19-10-14-31(6)25(19)20(36)16-23-30(5)18-22-27(35-24(39-22)11-15-34)29(3,4)26(30)21(37)17-32(23,31)7/h19-20,23,25-26,36H,9-14,16-18H2,1-8H3/t19-,20+,23+,25-,26-,30+,31+,32+,33+/m0/s1
Standard InChI Key: AKTKHRNEHLMRQD-AVPMNDIESA-N
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: 552.83 | Molecular Weight (Monoisotopic): 552.3386 | AlogP: 6.80 | #Rotatable Bonds: 2 |
| Polar Surface Area: 83.21 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.97 | CX Basic pKa: 0.75 | CX LogP: 5.94 | CX LogD: 5.94 |
| Aromatic Rings: 1 | Heavy Atoms: 39 | QED Weighted: 0.44 | Np Likeness Score: 1.76 |
References
| 1. Wu Q, Wang R, Shi Y, Li W, Li M, Chen P, Pan B, Wang Q, Li C, Wang J, Sun G, Sun X, Fu H.. (2020) Synthesis and biological evaluation of panaxatriol derivatives against myocardial ischemia/reperfusion injury in the rat., 185 [PMID:31655431] [10.1016/j.ejmech.2019.111729] |
Source
Source(1):