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ID: ALA5180874
Max Phase: Preclinical
Molecular Formula: C16H17FN4OS
Molecular Weight: 332.40
Associated Items:
Representations
Canonical SMILES: C[C@]1(CN2Cc3nc(-c4ccc(F)cc4)sc3C2)CN=C(N)O1
Standard InChI: InChI=1S/C16H17FN4OS/c1-16(8-19-15(18)22-16)9-21-6-12-13(7-21)23-14(20-12)10-2-4-11(17)5-3-10/h2-5H,6-9H2,1H3,(H2,18,19)/t16-/m1/s1
Standard InChI Key: WUQLEOOOWJRETO-MRXNPFEDSA-N
Associated Targets(Human)
Cytochrome P450 1A2 26471 Activities
Cytochrome P450 2B6 1338 Activities
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Cytochrome P450 2C8 1492 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A4 53859 Activities
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HERG 29587 Activities
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Voltage-gated L-type calcium channel alpha-1C subunit 766 Activities
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Kinesin-like protein KIF21A 4 Activities
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Voltage-gated potassium channel subunit Kv4.3 100 Activities
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Sodium channel protein type V alpha subunit 3462 Activities
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Associated Targets(non-human)
Mycobacterium tuberculosis 203094 Activities
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Vero 26788 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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Properties
| Molecular Weight: 332.40 | Molecular Weight (Monoisotopic): 332.1107 | AlogP: 2.37 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.51 | CX LogP: 2.55 | CX LogD: 2.19 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.94 | Np Likeness Score: -1.02 |
References
| 1. Luo W, Huang Z, Xu D, Yang M, Zhu Y, Shen L, Chen S, Tao X, Bin W, Hu Y, Franzblau SG, Jiang N, Wei Y, Wei X, Ding CZ.. (2022) Discovery and preclinical evaluations of JBD0131, a novel nitrodihydro-imidazooxazole anti-tuberculosis agent., 72 [PMID:35777718] [10.1016/j.bmcl.2022.128871] |
Source
Source(1):