2-Methylthio-4-(3,4,5-trimethoxylphenyl)-6-[(7-chloroquinolin-4-yl)aminobutyl]aminopyrimidine-5-carbonitrile

ID: ALA4078078

Chembl Id: CHEMBL4078078

PubChem CID: 137651709

Max Phase: Preclinical

Molecular Formula: C28H29ClN6O3S

Molecular Weight: 565.10

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(-c2nc(SC)nc(NCCCCNc3ccnc4cc(Cl)ccc34)c2C#N)cc(OC)c1OC

Standard InChI:  InChI=1S/C28H29ClN6O3S/c1-36-23-13-17(14-24(37-2)26(23)38-3)25-20(16-30)27(35-28(34-25)39-4)33-11-6-5-10-31-21-9-12-32-22-15-18(29)7-8-19(21)22/h7-9,12-15H,5-6,10-11H2,1-4H3,(H,31,32)(H,33,34,35)

Standard InChI Key:  WFDGJPYEBVXQDI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4078078

   ---

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: 565.10

Molecular Weight (Monoisotopic): 564.1710

AlogP: 6.27

#Rotatable Bonds: 12

Polar Surface Area: 114.21

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.31

CX LogP: 5.45

CX LogD: 5.21

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.12

Np Likeness Score: -1.23

References

1. Kaur H, Balzarini J, de Kock C, Smith PJ, Chibale K, Singh K..  (2015)  Synthesis, antiplasmodial activity and mechanistic studies of pyrimidine-5-carbonitrile and quinoline hybrids.,  101  [PMID:26114811] [10.1016/j.ejmech.2015.06.024]

Source

Source(1):

• Scientific Literature