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-YBBZYTNOSA-N
Associated Targets(Human)
MM1.S 1111 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
BXPC-3 2997 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
CWR22R 2180 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
MV4-11 7307 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Huh-7 12904 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
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
Drug Indications
MESH ID
MESH Heading
EFO IDs
EFO Terms
Max Phase for Indication
References
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
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]
