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Guanitrypmycin D2
ID: ALA5277635
Chembl Id: CHEMBL5277635
Max Phase: Preclinical
Molecular Formula: C25H22N8O3
Molecular Weight: 482.50
Associated Items:
Names and Identifiers
Canonical SMILES: Nc1nc2[nH]c(-c3[nH]c4ccccc4c3C[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC3=O)nc2c(=O)[nH]1
Standard InChI: InChI=1S/C25H22N8O3/c26-25-32-21-19(24(36)33-25)30-20(31-21)18-14(13-8-4-5-9-15(13)27-18)11-17-23(35)28-16(22(34)29-17)10-12-6-2-1-3-7-12/h1-9,16-17,27H,10-11H2,(H,28,35)(H,29,34)(H4,26,30,31,32,33,36)/t16-,17-/m0/s1
Standard InChI Key: UVHUBOWTIRHFFX-IRXDYDNUSA-N
Alternative Forms
Associated Targets(non-human)
Escherichia coli (133304 Activities)
Enterococcus faecalis (29875 Activities)
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Klebsiella pneumoniae (43867 Activities)
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Bacillus subtilis (32866 Activities)
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Niallia circulans (23 Activities)
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Staphylococcus aureus (210822 Activities)
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Staphylococcus delphini (5 Activities)
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Pseudomonas aeruginosa (123386 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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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Calculated Properties
| Molecular Weight: 482.50 | Molecular Weight (Monoisotopic): 482.1815 | AlogP: 1.15 | #Rotatable Bonds: 5 |
| Polar Surface Area: 174.44 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.41 | CX Basic pKa: ┄ | CX LogP: 1.16 | CX LogD: 1.13 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.22 | Np Likeness Score: 0.36 |
References
| 1. Liu J, Yang Y, Xie X, Li SM.. (2023) A Streptomyces Cytochrome P450 Enzyme Catalyzes Regiospecific C2-Guaninylation for the Synthesis of Diverse Guanitrypmycin Analogs., 86 (1.0): [PMID:36599087] [10.1021/acs.jnatprod.2c00787] |
Source
Source(1):