ID: ALA1651946
Max Phase: Preclinical
Molecular Formula: C36H50O9
Molecular Weight: 626.79
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Milbemycin Alpha20
Synonyms from Alternative Forms(1):
Canonical SMILES: C/C=C(\C)C(=O)OCC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@H]([C@@H]1O)[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3
Standard InChI: InChI=1S/C36H50O9/c1-7-23(4)33(38)42-19-26-16-30-34(39)43-29-17-28(45-35(18-29)14-13-24(5)25(6)44-35)12-11-22(3)15-21(2)9-8-10-27-20-41-32(31(26)37)36(27,30)40/h7-11,16,21,24-25,28-32,37,40H,12-15,17-20H2,1-6H3/b9-8+,22-11+,23-7+,27-10+/t21-,24-,25+,28+,29-,30-,31+,32+,35-,36+/m0/s1
Standard InChI Key: PAUJDBQAEOHNRD-XQFDFWSNSA-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: 626.79 | Molecular Weight (Monoisotopic): 626.3455 | AlogP: 5.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 120.75 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.54 | CX Basic pKa: | CX LogP: 4.94 | CX LogD: 4.94 |
| Aromatic Rings: 0 | Heavy Atoms: 45 | QED Weighted: 0.25 | Np Likeness Score: 2.73 |
| 1. Lamping E, Ranchod A, Nakamura K, Tyndall JD, Niimi K, Holmes AR, Niimi M, Cannon RD.. (2009) Abc1p is a multidrug efflux transporter that tips the balance in favor of innate azole resistance in Candida krusei., 53 (2): [PMID:19015352] [10.1128/aac.01095-08] |
Source(1):
