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ID: ALA523794
Max Phase: Preclinical
Molecular Formula: C11H16N4O4
Molecular Weight: 268.27
Molecule Type: Small molecule
Associated Items:
ID: ALA523794
Max Phase: Preclinical
Molecular Formula: C11H16N4O4
Molecular Weight: 268.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1[nH]cnc2c(CNCC(O)C(O)CO)c[nH]c12
Standard InChI: InChI=1S/C11H16N4O4/c16-4-8(18)7(17)3-12-1-6-2-13-10-9(6)14-5-15-11(10)19/h2,5,7-8,12-13,16-18H,1,3-4H2,(H,14,15,19)
Standard InChI Key: NSEGFCCGYNYXFR-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: 268.27 | Molecular Weight (Monoisotopic): 268.1172 | AlogP: -1.95 | #Rotatable Bonds: 6 |
Polar Surface Area: 134.26 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 6 |
#RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 10.03 | CX Basic pKa: 7.73 | CX LogP: -2.67 | CX LogD: -3.17 |
Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.36 | Np Likeness Score: 0.09 |
1. Clinch K, Evans GB, Fröhlich RF, Furneaux RH, Kelly PM, Legentil L, Murkin AS, Li L, Schramm VL, Tyler PC, Woolhouse AD.. (2009) Third-generation immucillins: syntheses and bioactivities of acyclic immucillin inhibitors of human purine nucleoside phosphorylase., 52 (4): [PMID:19170524] [10.1021/jm801421q] |
2. (2014) Acyclic amine inhibitors of nucleoside phosphorylases and hydrolases, |
Source(2):