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ID: ALA3577351
Max Phase: Preclinical
Molecular Formula: C18H32N6O2
Molecular Weight: 364.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC[C@H]1NC(=N)N2CCCC2=C1C(=O)OCCCCNC(=N)N
Standard InChI: InChI=1S/C18H32N6O2/c1-2-3-4-8-13-15(14-9-7-11-24(14)18(21)23-13)16(25)26-12-6-5-10-22-17(19)20/h13H,2-12H2,1H3,(H2,21,23)(H4,19,20,22)/t13-/m1/s1
Standard InChI Key: VKQSKJXXPPHWRG-CYBMUJFWSA-N
Associated Targets(non-human)
Cryptococcus bacillisporus 1003 Activities
Candida albicans 78123 Activities
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Nakaseomyces glabratus 9108 Activities
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Pichia kudriavzevii 7448 Activities
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Staphylococcus aureus 210822 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 364.49 | Molecular Weight (Monoisotopic): 364.2587 | AlogP: 1.63 | #Rotatable Bonds: 10 |
| 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: 1.36 | CX LogD: -3.36 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.17 | Np Likeness Score: 0.06 |
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):