| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA417696
Max Phase: Preclinical
Molecular Formula: C19H24N6O7S
Molecular Weight: 480.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(O)c2c(n1)NCC(CNc1ccc(C(=O)NC(CCS(=O)(=O)O)C(=O)O)cc1)C2
Standard InChI: InChI=1S/C19H24N6O7S/c20-19-24-15-13(17(27)25-19)7-10(9-22-15)8-21-12-3-1-11(2-4-12)16(26)23-14(18(28)29)5-6-33(30,31)32/h1-4,10,14,21H,5-9H2,(H,23,26)(H,28,29)(H,30,31,32)(H4,20,22,24,25,27)
Standard InChI Key: RYAKEVWNSQUJCU-UHFFFAOYSA-N
Associated Targets(Human)
Dihydrofolate reductase 3072 Activities
Thymidylate synthase 1651 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Folylpoly-gamma-glutamate synthetase 93 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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GAR transformylase 71 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 |
|---|
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: 480.50 | Molecular Weight (Monoisotopic): 480.1427 | AlogP: -0.08 | #Rotatable Bonds: 9 |
| Polar Surface Area: 216.86 | Molecular Species: ACID | HBA: 10 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -1.41 | CX Basic pKa: 4.07 | CX LogP: -2.27 | CX LogD: -6.29 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.23 | Np Likeness Score: -0.18 |
References
| 1. Rosowsky A, Forsch RA, Reich VE, Freisheim JH, Moran RG.. (1992) Side chain modified 5-deazafolate and 5-deazatetrahydrofolate analogues as mammalian folylpolyglutamate synthetase and glycinamide ribonucleotide formyltransferase inhibitors: synthesis and in vitro biological evaluation., 35 (9): [PMID:1578484] [10.1021/jm00087a012] |
Source
Source(1):