2-Methylthio-4-(p-methylphenyl)-6-[(7-chloroquinolin-4-yl)aminobutyl]aminopyrimidine-5-carbonitrile

ID: ALA4083981

Chembl Id: CHEMBL4083981

PubChem CID: 137645608

Max Phase: Preclinical

Molecular Formula: C26H25ClN6S

Molecular Weight: 489.05

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSc1nc(NCCCCNc2ccnc3cc(Cl)ccc23)c(C#N)c(-c2ccc(C)cc2)n1

Standard InChI:  InChI=1S/C26H25ClN6S/c1-17-5-7-18(8-6-17)24-21(16-28)25(33-26(32-24)34-2)31-13-4-3-12-29-22-11-14-30-23-15-19(27)9-10-20(22)23/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,29,30)(H,31,32,33)

Standard InChI Key:  QTDWQBQAYQCHGA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4083981

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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: 489.05

Molecular Weight (Monoisotopic): 488.1550

AlogP: 6.55

#Rotatable Bonds: 9

Polar Surface Area: 86.52

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.31

CX LogP: 6.44

CX LogD: 6.20

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.16

Np Likeness Score: -1.65

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