SID14729668

ID: ALA1506653

Chembl Id: CHEMBL1506653

PubChem CID: 3676411

Max Phase: Preclinical

Molecular Formula: C19H20N2O3S

Molecular Weight: 356.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2=CC(c3ccc(OC)c(OC)c3)NC(S)=N2)cc1

Standard InChI:  InChI=1S/C19H20N2O3S/c1-22-14-7-4-12(5-8-14)15-11-16(21-19(25)20-15)13-6-9-17(23-2)18(10-13)24-3/h4-11,16H,1-3H3,(H2,20,21,25)

Standard InChI Key:  UPNVCLGZCSJWTF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1506653

   4-(3,4-Dimethoxy-phenyl)-6-(4-methoxy-phenyl)-3,4-dihydro-1H-pyrimidine-2-thione

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: 356.45

Molecular Weight (Monoisotopic): 356.1195

AlogP: 3.68

#Rotatable Bonds: 5

Polar Surface Area: 52.08

Molecular Species: ZWITTERION

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.19

CX Basic pKa: 13.04

CX LogP: 4.05

CX LogD: 4.05

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.80

Np Likeness Score: -0.16

References

1. PubChem BioAssay data set, 

2. Desta D, Sjoholm R, Lee L, Lee M, Dittenhafer K, Canche S, Babu B, Chavda S, Dewar C, Yanow S, Best AA, Lee M.  (2011)  Synthesis and antiprotozoal activity of 1,2,3,4-tetrahydro-2-thioxopyrimidine analogs of combretastatin A-4,  20  (3): [10.1007/s00044-010-9334-1]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays