Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3250414
Max Phase: Preclinical
Molecular Formula: C9H12ClFN4O3
Molecular Weight: 243.22
Molecule Type: Small molecule
Associated Items:
ID: ALA3250414
Max Phase: Preclinical
Molecular Formula: C9H12ClFN4O3
Molecular Weight: 243.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1nc2[n+](cc1F)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1N2.[Cl-]
Standard InChI: InChI=1S/C9H11FN4O3.ClH/c10-3-1-14-8-5(6(16)4(2-15)17-8)12-9(14)13-7(3)11;/h1,4-6,8,15-16H,2H2,(H2,11,12,13);1H/t4-,5+,6-,8-;/m1./s1
Standard InChI Key: SKBMIIMEKZIEGQ-MFHVBSIWSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 243.22 | Molecular Weight (Monoisotopic): 243.0888 | AlogP: -1.86 | #Rotatable Bonds: 1 |
Polar Surface Area: 104.51 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 7.84 | CX Basic pKa: | CX LogP: -5.59 | CX LogD: -5.71 |
Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.43 | Np Likeness Score: 0.91 |
1. Cook AF.. (1977) Fluorinated Pyrimidine nucleosides. 1. Synthesis of a nitrogen analogue of the antitumor agent 2,2'-anhydro-1-beta-D-arabinofuranosyl-5-fluorocytosine hydrochloride., 20 (3): [PMID:66315] [10.1021/jm00213a006] |
Source(1):