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ID: ALA3144463
Max Phase: Preclinical
Molecular Formula: C17H15IN4O9S
Molecular Weight: 578.30
Molecule Type: Small molecule
Associated Items:
ID: ALA3144463
Max Phase: Preclinical
Molecular Formula: C17H15IN4O9S
Molecular Weight: 578.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1[nH]c(=O)n([C@H]2C[C@H](Oc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)[C@@H](CO)O2)cc1I
Standard InChI: InChI=1S/C17H15IN4O9S/c18-10-7-21(17(25)19-14(10)24)13-6-11(12(8-23)29-13)30-15-16(22(26)31-20-15)32(27,28)9-4-2-1-3-5-9/h1-5,7,11-13,23H,6,8H2,(H,19,24,25)/t11-,12+,13+/m0/s1
Standard InChI Key: QINLZLCSSNIGOZ-YNEHKIRRSA-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: 578.30 | Molecular Weight (Monoisotopic): 577.9604 | AlogP: -0.68 | #Rotatable Bonds: 6 |
Polar Surface Area: 180.66 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 2 |
#RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 8.46 | CX Basic pKa: | CX LogP: 0.45 | CX LogD: 0.41 |
Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.28 | Np Likeness Score: -0.23 |
1. Moharram S, Zhou A, Wiebe LI, Knaus EE.. (2004) Design and synthesis of 3'- and 5'-O-(3-benzenesulfonylfuroxan-4-yl)-2'-deoxyuridines: biological evaluation as hybrid nitric oxide donor-nucleoside anticancer agents., 47 (7): [PMID:15027876] [10.1021/jm030544m] |
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