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ID: ALA84605
Max Phase: Preclinical
Molecular Formula: C19H25N5O6S2
Molecular Weight: 483.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1cc(CCCSc2c(N)nc(N)nc2O)sc1C(=O)N[C@@H](CCC(=O)O)C(=O)O
Standard InChI: InChI=1S/C19H25N5O6S2/c1-2-9-8-10(4-3-7-31-14-15(20)23-19(21)24-17(14)28)32-13(9)16(27)22-11(18(29)30)5-6-12(25)26/h8,11H,2-7H2,1H3,(H,22,27)(H,25,26)(H,29,30)(H5,20,21,23,24,28)/t11-/m0/s1
Standard InChI Key: YBDNVGJNYGPGFB-NSHDSACASA-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
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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: 483.57 | Molecular Weight (Monoisotopic): 483.1246 | AlogP: 1.74 | #Rotatable Bonds: 12 |
| Polar Surface Area: 201.75 | Molecular Species: ACID | HBA: 10 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.85 | CX Basic pKa: 3.61 | CX LogP: 2.26 | CX LogD: -3.34 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.19 | Np Likeness Score: -0.57 |
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):