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Guanitrypmycin D3
ID: ALA5280804
Chembl Id: CHEMBL5280804
Max Phase: Preclinical
Molecular Formula: C27H23N9O3
Molecular Weight: 521.54
Associated Items:
Names and Identifiers
Canonical SMILES: Nc1nc2[nH]c(-c3[nH]c4ccccc4c3C[C@@H]3NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC3=O)nc2c(=O)[nH]1
Standard InChI: InChI=1S/C27H23N9O3/c28-27-35-23-21(26(39)36-27)33-22(34-23)20-15(14-6-2-4-8-17(14)30-20)10-19-25(38)31-18(24(37)32-19)9-12-11-29-16-7-3-1-5-13(12)16/h1-8,11,18-19,29-30H,9-10H2,(H,31,38)(H,32,37)(H4,28,33,34,35,36,39)/t18-,19-/m0/s1
Standard InChI Key: LZRIBWCIJMSZPU-OALUTQOASA-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: 521.54 | Molecular Weight (Monoisotopic): 521.1924 | AlogP: 1.63 | #Rotatable Bonds: 5 |
| Polar Surface Area: 190.23 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 8.41 | CX Basic pKa: ┄ | CX LogP: 1.26 | CX LogD: 1.23 |
| Aromatic Rings: 6 | Heavy Atoms: 39 | QED Weighted: 0.18 | Np Likeness Score: 0.35 |
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):