| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3577350
Max Phase: Preclinical
Molecular Formula: C22H40N6O2
Molecular Weight: 420.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCC[C@H]1NC(=N)N2CCCC2=C1C(=O)OCCCCNC(=N)N
Standard InChI: InChI=1S/C22H40N6O2/c1-2-3-4-5-6-7-8-12-17-19(18-13-11-15-28(18)22(25)27-17)20(29)30-16-10-9-14-26-21(23)24/h17H,2-16H2,1H3,(H2,25,27)(H4,23,24,26)/t17-/m1/s1
Standard InChI Key: CNYOJFKISRGTCX-QGZVFWFLSA-N
Associated Targets(non-human)
Cryptococcus bacillisporus 1003 Activities
Candida albicans 78123 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Nakaseomyces glabratus 9108 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Pichia kudriavzevii 7448 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: Yes | 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: 420.60 | Molecular Weight (Monoisotopic): 420.3213 | AlogP: 3.19 | #Rotatable Bonds: 14 |
| Polar Surface Area: 127.32 | Molecular Species: BASE | HBA: 4 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 12.00 | CX LogP: 3.14 | CX LogD: -1.54 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.13 | Np Likeness Score: 0.09 |
References
| 1. Jamison MT, Molinski TF.. (2015) Antipodal crambescin A2 homologues from the marine sponge Pseudaxinella reticulata. Antifungal structure-activity relationships., 78 (3): [PMID:25738226] [10.1021/np501052a] |
Source
Source(1):