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Guanitrypmycin D4
ID: ALA5289409
Chembl Id: CHEMBL5289409
Max Phase: Preclinical
Molecular Formula: C25H20N8O4
Molecular Weight: 496.49
Associated Items:
Names and Identifiers
Canonical SMILES: Nc1nc2[nH]c(-c3[nH]c4ccccc4c3C[C@@H]3NC(=O)/C(=C/c4ccc(O)cc4)NC3=O)nc2c(=O)[nH]1
Standard InChI: InChI=1S/C25H20N8O4/c26-25-32-21-19(24(37)33-25)30-20(31-21)18-14(13-3-1-2-4-15(13)27-18)10-17-23(36)28-16(22(35)29-17)9-11-5-7-12(34)8-6-11/h1-9,17,27,34H,10H2,(H,28,36)(H,29,35)(H4,26,30,31,32,33,37)/b16-9-/t17-/m0/s1
Standard InChI Key: SEIZGUSUOVYBJS-STKCSNAVSA-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: 496.49 | Molecular Weight (Monoisotopic): 496.1608 | AlogP: 1.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 194.67 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.36 | CX Basic pKa: ┄ | CX LogP: 0.76 | CX LogD: 0.72 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.18 | Np Likeness Score: 0.42 |
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):