ID: ALA1651947
Max Phase: Preclinical
Molecular Formula: C31H46O7
Molecular Weight: 530.70
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Milbemycin Beta11
Synonyms from Alternative Forms(1):
Canonical SMILES: CC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C(\C)[C@]2(O)[C@H](O)[C@@H]1O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3
Standard InChI: InChI=1S/C31H46O7/c1-18-8-7-9-22(5)31(35)26(15-21(4)27(32)28(31)33)29(34)36-25-16-24(11-10-19(2)14-18)38-30(17-25)13-12-20(3)23(6)37-30/h7-10,15,18,20,23-28,32-33,35H,11-14,16-17H2,1-6H3/b8-7+,19-10+,22-9+/t18-,20-,23+,24+,25-,26-,27+,28+,30-,31+/m0/s1
Standard InChI Key: BAYQGUBTKMOTSJ-WZCFKJIISA-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: 530.70 | Molecular Weight (Monoisotopic): 530.3244 | AlogP: 4.52 | #Rotatable Bonds: 0 |
| Polar Surface Area: 105.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.44 | CX Basic pKa: | CX LogP: 4.13 | CX LogD: 4.13 |
| Aromatic Rings: 0 | Heavy Atoms: 38 | QED Weighted: 0.31 | Np Likeness Score: 2.49 |
| 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):
