7,9-Dimethyl-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-ylamine

ID: ALA504950

Chembl Id: CHEMBL504950

Cas Number: 55023-36-4

PubChem CID: 695484

Max Phase: Preclinical

Molecular Formula: C11H10N4S

Molecular Weight: 230.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c2c(n1)sc1c(N)ncnc12

Standard InChI:  InChI=1S/C11H10N4S/c1-5-3-6(2)15-11-7(5)8-9(16-11)10(12)14-4-13-8/h3-4H,1-2H3,(H2,12,13,14)

Standard InChI Key:  JZSWBZHJDCDLHK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA504950

   7,9-Dimethylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amine

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: 230.30

Molecular Weight (Monoisotopic): 230.0626

AlogP: 2.44

#Rotatable Bonds: ┄

Polar Surface Area: 64.69

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.67

CX LogP: 1.97

CX LogD: 1.97

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.64

Np Likeness Score: -1.72

References

1. Zhao C, Tovar C, Yin X, Xu Q, Todorov IT, Vassilev LT, Chen L..  (2009)  Synthesis and evaluation of pyrido-thieno-pyrimidines as potent and selective Cdc7 kinase inhibitors.,  19  (2): [PMID:19071019] [10.1016/j.bmcl.2008.11.093]

2. PubChem BioAssay data set, 

3. Wilke KE, Fihn CA, Carlson EE..  (2018)  Screening serine/threonine and tyrosine kinase inhibitors for histidine kinase inhibition.,  26  (19): [PMID:29706527] [10.1016/j.bmc.2018.04.047]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays