| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4865732
Max Phase: Preclinical
Molecular Formula: C23H23F3N4O4
Molecular Weight: 476.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cn(C2CCN(Cc3cncc(Oc4cccc(OC(F)(F)F)c4)c3)CC2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C23H23F3N4O4/c1-15-13-30(22(32)28-21(15)31)17-5-7-29(8-6-17)14-16-9-20(12-27-11-16)33-18-3-2-4-19(10-18)34-23(24,25)26/h2-4,9-13,17H,5-8,14H2,1H3,(H,28,31,32)
Standard InChI Key: CIVCDVXSYVWNOK-UHFFFAOYSA-N
Associated Targets(Human)
MRC5 9203 Activities
Associated Targets(non-human)
Thymidylate kinase 360 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mycobacterium tuberculosis 203094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 476.46 | Molecular Weight (Monoisotopic): 476.1671 | AlogP: 3.77 | #Rotatable Bonds: 6 |
| Polar Surface Area: 89.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.31 | CX Basic pKa: 7.26 | CX LogP: 3.23 | CX LogD: 2.99 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.58 | Np Likeness Score: -1.05 |
References
| 1. Song L, Merceron R, Hulpia F, Lucía A, Gracia B, Jian Y, Risseeuw MDP, Verstraelen T, Cos P, Aínsa JA, Boshoff HI, Munier-Lehmann H, Savvides SN, Van Calenbergh S.. (2021) Structure-aided optimization of non-nucleoside M. tuberculosis thymidylate kinase inhibitors., 225 [PMID:34450493] [10.1016/j.ejmech.2021.113784] |
Source
Source(1):