ID: ALA1651949
Max Phase: Preclinical
Molecular Formula: C32H46O8
Molecular Weight: 558.71
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Milbemycin Alpha25
Synonyms from Alternative Forms(1):
Canonical SMILES: CO[C@@H]1C(CO)=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]1[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3
Standard InChI: InChI=1S/C32H46O8/c1-19-7-6-8-24-18-37-29-28(36-5)23(17-33)14-27(32(24,29)35)30(34)38-26-15-25(10-9-20(2)13-19)40-31(16-26)12-11-21(3)22(4)39-31/h6-9,14,19,21-22,25-29,33,35H,10-13,15-18H2,1-5H3/b7-6+,20-9+,24-8+/t19-,21-,22+,25+,26-,27-,28+,29+,31-,32+/m0/s1
Standard InChI Key: JOZFTBFLFFGCEJ-PGWDUKJFSA-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: 558.71 | Molecular Weight (Monoisotopic): 558.3193 | AlogP: 4.16 | #Rotatable Bonds: 2 |
| Polar Surface Area: 103.68 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.60 | CX Basic pKa: | CX LogP: 3.37 | CX LogD: 3.37 |
| Aromatic Rings: 0 | Heavy Atoms: 40 | QED Weighted: 0.38 | 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):
