6-[(3-Hydroxy-2-hydroxymethyl)propenyl]-1,5-dimethylpyrimidin-2,4-dione

ID: ALA1835793

Chembl Id: CHEMBL1835793

PubChem CID: 56665365

Max Phase: Preclinical

Molecular Formula: C10H14N2O4

Molecular Weight: 226.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(C=C(CO)CO)n(C)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C10H14N2O4/c1-6-8(3-7(4-13)5-14)12(2)10(16)11-9(6)15/h3,13-14H,4-5H2,1-2H3,(H,11,15,16)

Standard InChI Key:  BIORUVJYBNBNNA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1835793

   6-[3-Hydroxy-2-(Hydroxymethyl)prop-1-En-1-Yl]-1,5-Dimethylpyrimidine-2,4(1h,3h)-Dione

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: 226.23

Molecular Weight (Monoisotopic): 226.0954

AlogP: -1.25

#Rotatable Bonds: 3

Polar Surface Area: 95.32

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.98

CX Basic pKa: ┄

CX LogP: -1.59

CX LogD: -1.59

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.60

Np Likeness Score: -0.06

References

1. Krištafor S, Novaković I, Gazivoda Kraljević T, Kraljević Pavelić S, Lučin P, Westermaier Y, Pernot L, Scapozza L, Ametamey SM, Raić-Malić S..  (2011)  A new N-methyl thymine derivative comprising a dihydroxyisobutenyl unit as ligand for thymidine kinase of herpes simplex virus type 1 (HSV-1 TK).,  21  (20): [PMID:21911293] [10.1016/j.bmcl.2011.07.115]

Source

Source(1):

• Scientific Literature