6-Ethyl-6-methyl-2-methylsulfanyl-5,8-dihydro-6H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-ol

ID: ALA2289495

Chembl Id: CHEMBL2289495

PubChem CID: 3799120

Max Phase: Preclinical

Molecular Formula: C13H16N2OS3

Molecular Weight: 312.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC1(C)Cc2c(sc3nc(SC)nc(O)c23)CS1

Standard InChI:  InChI=1S/C13H16N2OS3/c1-4-13(2)5-7-8(6-18-13)19-11-9(7)10(16)14-12(15-11)17-3/h4-6H2,1-3H3,(H,14,15,16)

Standard InChI Key:  AQYOCGSVJFVKPE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2289495

   6-ethyl-6-methyl-2-(methylthio)-5,6-dihydro-3H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one

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: 312.49

Molecular Weight (Monoisotopic): 312.0425

AlogP: 4.08

#Rotatable Bonds: 2

Polar Surface Area: 46.01

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.84

CX Basic pKa:

CX LogP: 4.84

CX LogD: 4.84

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.67

Np Likeness Score: -1.47

References

1. Witschel M, Röhl F, Niggeweg R, Newton T..  (2013)  In search of new herbicidal inhibitors of the non-mevalonate pathway.,  69  (5): [PMID:23471898] [10.1002/ps.3479]

Source

Source(1):

• Scientific Literature