| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1791440
Max Phase: Preclinical
Molecular Formula: C16H25N5O7
Molecular Weight: 399.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC(N)C(=O)NC(C(N)=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C16H25N5O7/c1-2-3-4-7(17)14(26)20-9(13(18)25)12-10(23)11(24)15(28-12)21-6-5-8(22)19-16(21)27/h5-7,9-12,15,23-24H,2-4,17H2,1H3,(H2,18,25)(H,20,26)(H,19,22,27)/t7?,9?,10-,11+,12+,15+/m0/s1
Standard InChI Key: XEYNCADKPLJXCI-AUNMLREASA-N
Associated Targets(non-human)
Chitin synthase 1 112 Activities
Candida albicans 78123 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
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: 399.40 | Molecular Weight (Monoisotopic): 399.1754 | AlogP: -3.36 | #Rotatable Bonds: 8 |
| Polar Surface Area: 202.76 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.70 | CX Basic pKa: 8.13 | CX LogP: -2.90 | CX LogD: -3.58 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.26 | Np Likeness Score: 0.87 |
References
| 1. Shenbagamurthi P, Smith HA, Becker JM, Naider F.. (1986) Synthesis and biological properties of chitin synthetase inhibitors resistant to cellular peptidases., 29 (5): [PMID:2939243] [10.1021/jm00155a034] |
Source
Source(1):