Standard InChI: InChI=1S/C18H18F2N3O8P/c19-18(20)15-12(30-16(18)23-7-6-13(21)22-17(23)25)9-28-32(26,31-15)29-10-14(24)27-8-11-4-2-1-3-5-11/h1-7,12,15-16H,8-10H2,(H2,21,22,25)/t12-,15-,16-,32+/m1/s1
Standard InChI Key: OEUXWUMMRHBRLF-ISELOYHASA-N
Associated Targets(Human)
MM1.S 1111 Activities
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BXPC-3 2997 Activities
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CWR22R 2180 Activities
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MV4-11 7307 Activities
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Huh-7 12904 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type:
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 473.33
Molecular Weight (Monoisotopic): 473.0800
AlogP: 1.64
#Rotatable Bonds: 6
Polar Surface Area: 141.20
Molecular Species: NEUTRAL
HBA: 11
HBD: 1
#RO5 Violations: 1
HBA (Lipinski): 11
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa:
CX LogP: 1.03
CX LogD: 1.03
Aromatic Rings: 2
Heavy Atoms: 32
QED Weighted: 0.49
Np Likeness Score: 0.29
References
1.Zhang L, Qi K, Xu J, Xing Y, Wang X, Tong L, He Z, Xu W, Li X, Jiang Y.. (2023) Design, Synthesis, and Anti-Cancer Evaluation of Novel Cyclic Phosphate Prodrug of Gemcitabine., 66 (6):[PMID:36867101][10.1021/acs.jmedchem.3c00006]
