| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4873321
Max Phase: Preclinical
Molecular Formula: C23H24N4O5
Molecular Weight: 436.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cn(C2CCN(Cc3cccc(Oc4ccccc4C(=O)O)n3)CC2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C23H24N4O5/c1-15-13-27(23(31)25-21(15)28)17-9-11-26(12-10-17)14-16-5-4-8-20(24-16)32-19-7-3-2-6-18(19)22(29)30/h2-8,13,17H,9-12,14H2,1H3,(H,29,30)(H,25,28,31)
Standard InChI Key: UEEHBISYPBIBJH-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 |
|---|
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: 436.47 | Molecular Weight (Monoisotopic): 436.1747 | AlogP: 2.57 | #Rotatable Bonds: 6 |
| Polar Surface Area: 117.52 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.51 | CX Basic pKa: 7.32 | CX LogP: -0.58 | CX LogD: -0.83 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.61 | Np Likeness Score: -1.02 |
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):