2-Methylthio-4-(p-nitrophenyl)-6-[1-(7-chloroquinolin-4-yl]piperazin-4-ylpyrimidine-5-carbonitrile

ID: ALA4088409

Chembl Id: CHEMBL4088409

PubChem CID: 137641607

Max Phase: Preclinical

Molecular Formula: C25H20ClN7O2S

Molecular Weight: 518.00

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSc1nc(-c2ccc([N+](=O)[O-])cc2)c(C#N)c(N2CCN(c3ccnc4cc(Cl)ccc34)CC2)n1

Standard InChI:  InChI=1S/C25H20ClN7O2S/c1-36-25-29-23(16-2-5-18(6-3-16)33(34)35)20(15-27)24(30-25)32-12-10-31(11-13-32)22-8-9-28-21-14-17(26)4-7-19(21)22/h2-9,14H,10-13H2,1H3

Standard InChI Key:  PSEUIHMFAPNYDF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4088409

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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: 518.00

Molecular Weight (Monoisotopic): 517.1088

AlogP: 5.17

#Rotatable Bonds: 5

Polar Surface Area: 112.08

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.18

CX LogP: 6.39

CX LogD: 6.20

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.15

Np Likeness Score: -1.82

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