| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4876042
Max Phase: Preclinical
Molecular Formula: C24H27N3O3
Molecular Weight: 405.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cccc(Oc2cccc(CN3CCC(n4cc(C)c(=O)[nH]c4=O)CC3)c2)c1
Standard InChI: InChI=1S/C24H27N3O3/c1-17-5-3-7-21(13-17)30-22-8-4-6-19(14-22)16-26-11-9-20(10-12-26)27-15-18(2)23(28)25-24(27)29/h3-8,13-15,20H,9-12,16H2,1-2H3,(H,25,28,29)
Standard InChI Key: VEUQBKXFERTJQH-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: 405.50 | Molecular Weight (Monoisotopic): 405.2052 | AlogP: 3.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.33 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.32 | CX Basic pKa: 8.03 | CX LogP: 3.53 | CX LogD: 2.80 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.70 | Np Likeness Score: -1.01 |
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):