2-thioxo-5-((1,2,5-trimethyl-1H-pyrrol-3-yl)methylene)dihydropyrimidine-4,6(1H,5H)-dione

ID: ALA603188

Chembl Id: CHEMBL603188

PubChem CID: 879415

Max Phase: Preclinical

Molecular Formula: C12H13N3O2S

Molecular Weight: 263.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1C

Standard InChI:  InChI=1S/C12H13N3O2S/c1-6-4-8(7(2)15(6)3)5-9-10(16)13-12(18)14-11(9)17/h4-5H,1-3H3,(H2,13,14,16,17,18)

Standard InChI Key:  CVWBXJZTLMBGAY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA603188

   2-Sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-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: 263.32

Molecular Weight (Monoisotopic): 263.0728

AlogP: 0.56

#Rotatable Bonds: 1

Polar Surface Area: 63.13

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.44

CX Basic pKa: ┄

CX LogP: 1.38

CX LogD: 1.10

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.44

Np Likeness Score: -1.60

References

1. Fan C, Clay MD, Deyholos MK, Vederas JC..  (2010)  Exploration of inhibitors for diaminopimelate aminotransferase.,  18  (6): [PMID:20185317] [10.1016/j.bmc.2010.02.001]

Source

Source(1):

• Scientific Literature