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ID: ALA4868830
Max Phase: Preclinical
Molecular Formula: C24H24F3N3O4
Molecular Weight: 475.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cn(C2CCN(Cc3cccc(Oc4cccc(OC(F)(F)F)c4)c3)CC2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C24H24F3N3O4/c1-16-14-30(23(32)28-22(16)31)18-8-10-29(11-9-18)15-17-4-2-5-19(12-17)33-20-6-3-7-21(13-20)34-24(25,26)27/h2-7,12-14,18H,8-11,15H2,1H3,(H,28,31,32)
Standard InChI Key: CVMPRXAQYSPHHD-UHFFFAOYSA-N
Associated Targets(Human)
MRC5 9203 Activities
Thymidylate kinase 169 Activities
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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: 475.47 | Molecular Weight (Monoisotopic): 475.1719 | AlogP: 4.37 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.56 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.32 | CX Basic pKa: 8.02 | CX LogP: 4.45 | CX LogD: 3.73 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.57 | Np Likeness Score: -0.98 |
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):