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ID: ALA602104
Max Phase: Preclinical
Molecular Formula: C17H14N4OS
Molecular Weight: 322.39
Molecule Type: Small molecule
Associated Items:
ID: ALA602104
Max Phase: Preclinical
Molecular Formula: C17H14N4OS
Molecular Weight: 322.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1c(Sc2cccc3ccccc23)oc2nc(N)nc(N)c12
Standard InChI: InChI=1S/C17H14N4OS/c1-9-13-14(18)20-17(19)21-15(13)22-16(9)23-12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,1H3,(H4,18,19,20,21)
Standard InChI Key: WWGMCCMWXAGEOK-UHFFFAOYSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 322.39 | Molecular Weight (Monoisotopic): 322.0888 | AlogP: 4.00 | #Rotatable Bonds: 2 |
Polar Surface Area: 90.96 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 5.07 | CX LogP: 3.97 | CX LogD: 3.97 |
Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.58 | Np Likeness Score: -0.71 |
1. Gangjee A, Jain HD, Phan J, Guo X, Queener SF, Kisliuk RL.. (2010) 2,4-Diamino-5-methyl-6-substituted arylthio-furo[2,3-d]pyrimidines as novel classical and nonclassical antifolates as potential dual thymidylate synthase and dihydrofolate reductase inhibitors., 18 (2): [PMID:20056546] [10.1016/j.bmc.2009.11.029] |
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