| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3394163
Max Phase: Preclinical
Molecular Formula: C21H14N2O4
Molecular Weight: 358.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1c(-c2ccc(C(=O)O)cc2)c2c([nH]c1=O)-c1cccc(O)c1CC2
Standard InChI: InChI=1S/C21H14N2O4/c22-10-16-18(11-4-6-12(7-5-11)21(26)27)15-9-8-13-14(2-1-3-17(13)24)19(15)23-20(16)25/h1-7,24H,8-9H2,(H,23,25)(H,26,27)
Standard InChI Key: UYJHHIPEOCYAED-UHFFFAOYSA-N
Associated Targets(Human)
Thymidylate kinase 169 Activities
Associated Targets(non-human)
Mycobacterium tuberculosis 203094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Thymidylate kinase 360 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: Small molecule | 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: 358.35 | Molecular Weight (Monoisotopic): 358.0954 | AlogP: 3.08 | #Rotatable Bonds: 2 |
| Polar Surface Area: 114.18 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.00 | CX Basic pKa: | CX LogP: 2.29 | CX LogD: -1.25 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.65 | Np Likeness Score: -0.01 |
References
| 1. Naik M, Raichurkar A, Bandodkar BS, Varun BV, Bhat S, Kalkhambkar R, Murugan K, Menon R, Bhat J, Paul B, Iyer H, Hussein S, Tucker JA, Vogtherr M, Embrey KJ, McMiken H, Prasad S, Gill A, Ugarkar BG, Venkatraman J, Read J, Panda M.. (2015) Structure guided lead generation for M. tuberculosis thymidylate kinase (Mtb TMK): discovery of 3-cyanopyridone and 1,6-naphthyridin-2-one as potent inhibitors., 58 (2): [PMID:25486447] [10.1021/jm5012947] |
Source
Source(1):