| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA84045
Max Phase: Preclinical
Molecular Formula: C19H23N5O6S
Molecular Weight: 449.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(N)c(SCCCc2cccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c2)c(O)n1
Standard InChI: InChI=1S/C19H23N5O6S/c20-15-14(17(28)24-19(21)23-15)31-8-2-4-10-3-1-5-11(9-10)16(27)22-12(18(29)30)6-7-13(25)26/h1,3,5,9,12H,2,4,6-8H2,(H,22,27)(H,25,26)(H,29,30)(H5,20,21,23,24,28)/t12-/m0/s1
Standard InChI Key: YHRWDSHFZKASFT-LBPRGKRZSA-N
Associated Targets(Human)
GAR transformylase 531 Activities
CCRF-CEM 65223 Activities
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Folate receptor alpha 184 Activities
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Associated Targets(non-human)
L1210 27553 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Folylpoly-gamma-glutamate synthetase 93 Activities
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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: 449.49 | Molecular Weight (Monoisotopic): 449.1369 | AlogP: 1.12 | #Rotatable Bonds: 11 |
| Polar Surface Area: 201.75 | Molecular Species: ACID | HBA: 9 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.37 | CX Basic pKa: 4.34 | CX LogP: 1.13 | CX LogD: -4.85 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.21 | Np Likeness Score: -0.43 |
References
| 1. Varney MD, Palmer CL, Romines WH, Boritzki T, Margosiak SA, Almassy R, Janson CA, Bartlett C, Howland EJ, Ferre R.. (1997) Protein structure-based design, synthesis, and biological evaluation of 5-thia-2,6-diamino-4(3H)-oxopyrimidines: potent inhibitors of glycinamide ribonucleotide transformylase with potent cell growth inhibition., 40 (16): [PMID:9258357] [10.1021/jm9607459] |
Source
Source(1):