| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA262771
Max Phase: Preclinical
Molecular Formula: C49H63FN2O14
Molecular Weight: 923.04
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](OCF)C1C(=O)[C@H](CCN3CCOCC3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)C12)C3(C)C
Standard InChI: InChI=1S/C49H63FN2O14/c1-28-34(63-44(57)41(55)39(30-14-10-8-11-15-30)51-45(58)66-46(3,4)5)25-49(59)42(64-43(56)31-16-12-9-13-17-31)38-36(33(62-27-50)24-35-48(38,26-61-35)65-29(2)53)40(54)32(37(28)47(49,6)7)18-19-52-20-22-60-23-21-52/h8-17,32-36,38-39,41-42,55,59H,18-27H2,1-7H3,(H,51,58)/t32-,33+,34+,35-,36?,38?,39+,41-,42+,48+,49-/m1/s1
Standard InChI Key: WFCAWIPKPHGNMO-YFWRFPHBSA-N
Associated Targets(Human)
PC-6 212 Activities
Associated Targets(non-human)
PC-12 7051 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 923.04 | Molecular Weight (Monoisotopic): 922.4263 | AlogP: 4.80 | #Rotatable Bonds: 13 |
| Polar Surface Area: 205.69 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.97 | CX Basic pKa: 6.62 | CX LogP: 3.94 | CX LogD: 3.87 |
| Aromatic Rings: 2 | Heavy Atoms: 66 | QED Weighted: 0.14 | Np Likeness Score: 0.99 |
References
| 1. Iimura S, Uoto K, Ohsuki S, Chiba J, Yoshino T, Iwahana M, Jimbo T, Terasawa H, Soga T.. (2001) Orally active docetaxel analogue: synthesis of 10-deoxy-10-C-morpholinoethyl docetaxel analogues., 11 (3): [PMID:11212122] [10.1016/s0960-894x(00)00682-x] |
Source
Source(1):