ID: ALA4756641
Chembl Id: CHEMBL4756641
PubChem CID: 162655113
Max Phase: Preclinical
Molecular Formula: C30H45N9O9
Molecular Weight: 675.74
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CNC(=O)NC(=N)NCCC[C@H]1CN(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)CCC(=O)N[C@@H](C(=O)O)CC(=O)N[C@H](C)C(=O)N1
Standard InChI: InChI=1S/C30H45N9O9/c1-17-25(42)35-19(10-7-13-33-29(31)38-30(48)32-2)16-39(3)22(14-18-8-5-4-6-9-18)26(43)37-20(27(44)45)11-12-23(40)36-21(28(46)47)15-24(41)34-17/h4-6,8-9,17,19-22H,7,10-16H2,1-3H3,(H,34,41)(H,35,42)(H,36,40)(H,37,43)(H,44,45)(H,46,47)(H4,31,32,33,38,48)/t17-,19+,20-,21-,22+/m1/s1
Standard InChI Key: DHHVTIQSEZUVAG-BLCKVISQSA-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: Unknown | 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: 675.74 | Molecular Weight (Monoisotopic): 675.3340 | AlogP: -1.92 | #Rotatable Bonds: 8 |
| Polar Surface Area: 271.25 | Molecular Species: ZWITTERION | HBA: 9 | HBD: 10 |
| #RO5 Violations: 2 | HBA (Lipinski): 18 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.19 | CX Basic pKa: 9.44 | CX LogP: -6.43 | CX LogD: -6.91 |
| Aromatic Rings: 1 | Heavy Atoms: 48 | QED Weighted: 0.08 | Np Likeness Score: 0.63 |
| 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] |
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