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ID: ALA457781
Max Phase: Preclinical
Molecular Formula: C32H31BrN2O2
Molecular Weight: 555.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@](O)(CCN(C)C)c1cccc2ccccc12
Standard InChI: InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32+/m1/s1
Standard InChI Key: QUIJNHUBAXPXFS-BHYZAODMSA-N
Associated Targets(Human)
Homo sapiens 32628 Activities
Associated Targets(non-human)
Mycobacterium tuberculosis 203094 Activities
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Mycobacterium tuberculosis variant bovis 1746 Activities
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Mycobacterium kansasii 6484 Activities
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Mycobacterium marinum 465 Activities
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Mycobacteroides abscessus 2066 Activities
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Mycobacterium ulcerans 136 Activities
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DNA gyrase subunit A/DNA gyrase subunit B 505 Activities
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Mus musculus 284745 Activities
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Mycolicibacterium smegmatis 8003 Activities
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Corynebacterium jeikeium 106 Activities
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Corynebacterium urealyticum 43 Activities
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Helicobacter pylori 3113 Activities
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Nocardia asteroides 11 Activities
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Nocardia farcinica 74 Activities
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Escherichia coli 133304 Activities
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Haemophilus influenzae 8812 Activities
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Streptococcus pneumoniae 31063 Activities
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Staphylococcus aureus 210822 Activities
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Plasma 6361 Activities
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Liver 8163 Activities
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Heart 1016 Activities
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Lung 1108 Activities
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Kidney 1278 Activities
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Spleen 906 Activities
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Molecule Features
| Natural Product: Yes | 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: 555.52 | Molecular Weight (Monoisotopic): 554.1569 | AlogP: 7.13 | #Rotatable Bonds: 8 |
| Polar Surface Area: 45.59 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.61 | CX Basic pKa: 8.91 | CX LogP: 7.13 | CX LogD: 5.61 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.22 | Np Likeness Score: -0.55 |
References
| 1. Andries K, Verhasselt P, Guillemont J, Göhlmann HW, Neefs JM, Winkler H, Van Gestel J, Timmerman P, Zhu M, Lee E, Williams P, de Chaffoy D, Huitric E, Hoffner S, Cambau E, Truffot-Pernot C, Lounis N, Jarlier V.. (2005) A diarylquinoline drug active on the ATP synthase of Mycobacterium tuberculosis., 307 (5707): [PMID:15591164] [10.1126/science.1106753] |
Source
Source(1):