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ID: ALA4869914
Max Phase: Preclinical
Molecular Formula: C22H22Cl2N4O3
Molecular Weight: 461.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cn(C2CCN(Cc3cncc(Oc4cc(Cl)cc(Cl)c4)c3)CC2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C22H22Cl2N4O3/c1-14-12-28(22(30)26-21(14)29)18-2-4-27(5-3-18)13-15-6-20(11-25-10-15)31-19-8-16(23)7-17(24)9-19/h6-12,18H,2-5,13H2,1H3,(H,26,29,30)
Standard InChI Key: IGCBWQMHMMBBRM-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
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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: 461.35 | Molecular Weight (Monoisotopic): 460.1069 | AlogP: 4.18 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.31 | CX Basic pKa: 7.25 | CX LogP: 3.01 | CX LogD: 2.77 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.62 | Np Likeness Score: -1.06 |
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):