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ID: ALA430727
Max Phase: Preclinical
Molecular Formula: C47H64N4O12
Molecular Weight: 877.04
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
Standard InChI: InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,48-23?
Standard InChI Key: WDZCUPBHRAEYDL-WJHDNLSNSA-N
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
Staphylococcus epidermidis 22802 Activities
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Streptococcus pneumoniae 31063 Activities
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Streptococcus pyogenes 16140 Activities
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Enterococcus faecalis 29875 Activities
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Escherichia coli 133304 Activities
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Klebsiella pneumoniae 43867 Activities
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Proteus vulgaris 5823 Activities
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Pseudomonas aeruginosa 123386 Activities
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Neisseria gonorrhoeae 1461 Activities
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Haemophilus influenzae 8812 Activities
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Mycobacterium tuberculosis 203094 Activities
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Integrin alpha M 16 Activities
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Mycobacterium avium 4587 Activities
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Mycobacterium kansasii 6484 Activities
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Mycobacterium marinum 465 Activities
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Mycobacterium scrofulaceum 69 Activities
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Mycobacterium xenopi 84 Activities
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Mycobacterium gordonae 69 Activities
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Mycolicibacterium fortuitum 1335 Activities
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Mycolicibacterium flavescens 12 Activities
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Mycolicibacterium phlei 631 Activities
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Mycolicibacterium smegmatis 8003 Activities
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Rattus norvegicus 775804 Activities
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Molecule Features
| Natural Product: No | 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: 877.04 | Molecular Weight (Monoisotopic): 876.4521 | AlogP: 5.65 | #Rotatable Bonds: 5 |
| Polar Surface Area: 220.15 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 6 |
| #RO5 Violations: 4 | HBA (Lipinski): 16 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 7.00 | CX Basic pKa: 7.82 | CX LogP: 3.70 | CX LogD: 3.78 |
| Aromatic Rings: 2 | Heavy Atoms: 63 | QED Weighted: 0.09 | Np Likeness Score: 1.50 |
References
| 1. Cavalleri B, Turconi M, Tamborini G, Occelli E, Cietto G, Pallanza R, Scotti R, Berti M, Romanó G, Parenti F.. (1990) Synthesis and biological activity of some derivatives of rifamycin P., 33 (5): [PMID:2329569] [10.1021/jm00167a029] |
| 2. Traxler P, Kump W, Mueller K, Tosch W.. (1990) Hypolipidemic activity of rifamycin derivatives., 33 (2): [PMID:2299623] [10.1021/jm00164a013] |
Source
Source(1):