| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1788164
Max Phase: Preclinical
Molecular Formula: C22H22N5NaO6
Molecular Weight: 453.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cn3)cc2c(=O)[nH]1.[Na+]
Standard InChI: InChI=1S/C22H23N5O6.Na/c1-12-24-16-5-3-13(9-15(16)21(31)25-12)11-27(2)18-7-4-14(10-23-18)20(30)26-17(22(32)33)6-8-19(28)29;/h3-5,7,9-10,17H,6,8,11H2,1-2H3,(H,26,30)(H,28,29)(H,32,33)(H,24,25,31);/q;+1/p-1/t17-;/m0./s1
Standard InChI Key: GVXLJMJARFTARX-LMOVPXPDSA-M
Associated Targets(non-human)
Thymidylate synthase 842 Activities
L1210 27553 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: 453.46 | Molecular Weight (Monoisotopic): 453.1648 | AlogP: 1.31 | #Rotatable Bonds: 9 |
| Polar Surface Area: 165.58 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.91 | CX Basic pKa: 6.10 | CX LogP: -1.41 | CX LogD: -4.64 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.37 | Np Likeness Score: -1.17 |
References
| 1. Marsham PR, Hughes LR, Jackman AL, Hayter AJ, Oldfield J, Wardleworth JM, Bishop JA, O'Connor BM, Calvert AH.. (1991) Quinazoline antifolate thymidylate synthase inhibitors: heterocyclic benzoyl ring modifications., 34 (5): [PMID:2033585] [10.1021/jm00109a011] |
Source
Source(1):