| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4764856
Max Phase: Preclinical
Molecular Formula: C43H65N5O4
Molecular Weight: 716.02
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@H]4[C@H]5COC[C@@]4(C[C@@H](n4ncnc4-c4ccncc4)[C@@H]5OC[C@](C)(N)C(C)(C)C)C3=CC[C@@]2(C)[C@@H]1C(=O)O
Standard InChI: InChI=1S/C43H65N5O4/c1-26(2)27(3)39(7)17-18-40(8)31-12-11-30-29-22-51-24-43(30,32(31)13-16-41(40,9)35(39)37(49)50)21-33(34(29)52-23-42(10,44)38(4,5)6)48-36(46-25-47-48)28-14-19-45-20-15-28/h13-15,19-20,25-27,29-31,33-35H,11-12,16-18,21-24,44H2,1-10H3,(H,49,50)/t27-,29-,30+,31+,33-,34-,35-,39-,40-,41+,42+,43-/m1/s1
Standard InChI Key: RQNYUCOQFZEKBG-AMAXVAHISA-N
Associated Targets(non-human)
Candida parapsilosis 8521 Activities
Candida tropicalis 8381 Activities
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Candida albicans 78123 Activities
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Pichia kudriavzevii 7448 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Nakaseomyces glabratus 9108 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 716.02 | Molecular Weight (Monoisotopic): 715.5037 | AlogP: 8.23 | #Rotatable Bonds: 8 |
| Polar Surface Area: 125.38 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.45 | CX Basic pKa: 9.75 | CX LogP: 4.41 | CX LogD: 4.41 |
| Aromatic Rings: 2 | Heavy Atoms: 52 | QED Weighted: 0.26 | Np Likeness Score: 1.15 |
References
| 1. Liu W,Yuan L,Wang S. (2020) Recent Progress in the Discovery of Antifungal Agents Targeting the Cell Wall., 63 (21.0): [PMID:32692166] [10.1021/acs.jmedchem.0c00748] |
Source
Source(1):