ID: ALA42465
Chembl Id: CHEMBL42465
PubChem CID: 44289000
Max Phase: Preclinical
Molecular Formula: C36H49F9N6O16
Molecular Weight: 650.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C[C@H](OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)O[C@H](C(=O)O)[C@@H](C)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C30H46N6O10.3C2HF3O2/c1-16(2)14-23(26(40)36-13-5-7-22(36)29(44)46-24(17(3)37)27(41)42)45-28(43)21(15-18-8-10-19(38)11-9-18)35-25(39)20(31)6-4-12-34-30(32)33;3*3-2(4,5)1(6)7/h8-11,16-17,20-24,37-38H,4-7,12-15,31H2,1-3H3,(H,35,39)(H,41,42)(H4,32,33,34);3*(H,6,7)/t17-,20+,21+,22+,23+,24+;;;/m1.../s1
Standard InChI Key: JMEIAVOCFKTBON-CYJRPGJMSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 650.73 | Molecular Weight (Monoisotopic): 650.3275 | AlogP: -0.87 | #Rotatable Bonds: 17 |
| Polar Surface Area: 270.19 | Molecular Species: ZWITTERION | HBA: 11 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.46 | CX Basic pKa: 11.24 | CX LogP: -1.79 | CX LogD: -2.38 |
| Aromatic Rings: 1 | Heavy Atoms: 46 | QED Weighted: 0.05 | Np Likeness Score: 0.73 |
| 1. Scherkenbeck J, Plant A, Stieber F, Lösel P, Dyker H.. (2002) Syntheses of depsipeptide analogues of the insect neuropeptide proctolin., 12 (12): [PMID:12039577] [10.1016/s0960-894x(02)00214-7] |
Source(1):
