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ID: ALA3577349
Max Phase: Preclinical
Molecular Formula: C21H38N6O2
Molecular Weight: 406.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCC[C@H]1NC(=N)N2CCCC2=C1C(=O)OCCCCNC(=N)N
Standard InChI: InChI=1S/C21H38N6O2/c1-2-3-4-5-6-7-11-16-18(17-12-10-14-27(17)21(24)26-16)19(28)29-15-9-8-13-25-20(22)23/h16H,2-15H2,1H3,(H2,24,26)(H4,22,23,25)/t16-/m1/s1
Standard InChI Key: RPZSQRUVEMXNJB-MRXNPFEDSA-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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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: 406.58 | Molecular Weight (Monoisotopic): 406.3056 | AlogP: 2.80 | #Rotatable Bonds: 13 |
| 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: 2.70 | CX LogD: -1.99 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.14 | 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):