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ID: ALA4649698
Max Phase: Preclinical
Molecular Formula: C36H38N6O7S
Molecular Weight: 698.80
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc4oc(C(=O)N5CCSCC5)cc4c3)n(C)c1)N=C[C@@H]1CCCN1C2=O
Standard InChI: InChI=1S/C36H38N6O7S/c1-40-21-24(17-28(40)34(44)39-23-7-8-29-22(15-23)16-32(49-29)36(46)41-10-13-50-14-11-41)38-33(43)6-4-12-48-31-19-27-26(18-30(31)47-2)35(45)42-9-3-5-25(42)20-37-27/h7-8,15-21,25H,3-6,9-14H2,1-2H3,(H,38,43)(H,39,44)/t25-/m0/s1
Standard InChI Key: RZOPHUHWKOMCQO-VWLOTQADSA-N
Associated Targets(Human)
WI-38 2654 Activities
Associated Targets(non-human)
Acinetobacter baumannii 41033 Activities
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Klebsiella pneumoniae 43867 Activities
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Pseudomonas aeruginosa 123386 Activities
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Enterococcus faecium 13803 Activities
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Enterococcus faecalis 29875 Activities
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Staphylococcus aureus 210822 Activities
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Acinetobacter baylyi 12 Activities
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Escherichia coli 133304 Activities
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Burkholderia multivorans 77 Activities
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Burkholderia cenocepacia 164 Activities
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DNA gyrase 2092 Activities
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Recombinase A 14 Activities
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LexA repressor 10 Activities
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DNA repair protein RecN 10 Activities
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Cell division inhibitor sulA 43 Activities
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DNA gyrase 1168 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 698.80 | Molecular Weight (Monoisotopic): 698.2523 | AlogP: 5.34 | #Rotatable Bonds: 10 |
| Polar Surface Area: 147.71 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 13.63 | CX Basic pKa: 4.06 | CX LogP: 2.57 | CX LogD: 2.57 |
| Aromatic Rings: 4 | Heavy Atoms: 50 | QED Weighted: 0.21 | Np Likeness Score: -0.92 |
References
| 1. Picconi P, Hind CK, Nahar KS, Jamshidi S, Di Maggio L, Saeed N, Evans B, Solomons J, Wand ME, Sutton JM, Rahman KM.. (2020) New Broad-Spectrum Antibiotics Containing a Pyrrolobenzodiazepine Ring with Activity against Multidrug-Resistant Gram-Negative Bacteria., 63 (13): [PMID:32515951] [10.1021/acs.jmedchem.0c00328] |
Source
Source(1):