[14C]4-acetamido-N-(1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)butanamide

ID: ALA3229678

Chembl Id: CHEMBL3229678

PubChem CID: 90669132

Max Phase: Preclinical

Molecular Formula: C15H22N4O7

Molecular Weight: 370.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)NCCCC(=O)Nc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C15H22N4O7/c1-8(21)16-4-2-3-12(23)17-9-6-19(15(25)18-14(9)24)13-5-10(22)11(7-20)26-13/h6,10-11,13,20,22H,2-5,7H2,1H3,(H,16,21)(H,17,23)(H,18,24,25)/t10-,11+,13+/m0/s1

Standard InChI Key:  LUZCEUJLDXEEHV-DMDPSCGWSA-N

Alternative Forms

1. Parent:

   

   ALA3229678

   4-acetamido-N-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]butanamide

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

Calculated Properties

Molecular Weight: 370.36

Molecular Weight (Monoisotopic): 370.1488

AlogP: -1.97

#Rotatable Bonds: 7

Polar Surface Area: 162.75

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.95

CX Basic pKa: ┄

CX LogP: -3.16

CX LogD: -3.17

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.35

Np Likeness Score: 0.06

References

1. Hampton A, Kappler F, Chawla RR..  (1979)  Design of species- or isozyme-specific enzyme inhibitors. 1. Effect of thymidine substituents on affinity for the thymidine site of hamster cytoplasmic thymidine kinase.,  22  (6): [PMID:458818] [10.1021/jm00192a005]

Source

Source(1):

• Scientific Literature