ID: ALA1164954

Max Phase: Preclinical

Molecular Formula: C18H29BrN2O6Si

Molecular Weight: 477.43

Molecule Type: Small molecule

Representations

Synonyms (1): 5-fluoro-6-amido-UMP
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]2n1cc(Br)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C18H29BrN2O6Si/c1-17(2,3)28(6,7)24-9-11-12-13(27-18(4,5)26-12)15(25-11)21-8-10(19)14(22)20-16(21)23/h8,11-13,15H,9H2,1-7H3,(H,20,22,23)/t11-,12-,13-,15-/m1/s1

Standard InChI Key:  JXOHZASGISIFIC-RGCMKSIDSA-N

Molecule Features

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

Properties

Molecular Weight: 477.43

Molecular Weight (Monoisotopic): 476.0978

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Meza-Avina ME, Wei L, Liu Y, Poduch E, Bello AM, Mishra RK, Pai EF, Kotra LP..  (2010)  Structural determinants for the inhibitory ligands of orotidine-5'-monophosphate decarboxylase.,  18  (11): [PMID:20452222] [10.1016/j.bmc.2010.04.017]

Source

Source(1):

• Scientific Literature