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

ID: ALA4104770

Chembl Id: CHEMBL4104770

PubChem CID: 137657242

Max Phase: Preclinical

Molecular Formula: C25H22ClN7O2S

Molecular Weight: 520.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSc1nc(NCCCCNc2ccnc3cc(Cl)ccc23)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)n1

Standard InChI:  InChI=1S/C25H22ClN7O2S/c1-36-25-31-23(16-4-7-18(8-5-16)33(34)35)20(15-27)24(32-25)30-12-3-2-11-28-21-10-13-29-22-14-17(26)6-9-19(21)22/h4-10,13-14H,2-3,11-12H2,1H3,(H,28,29)(H,30,31,32)

Standard InChI Key:  FLRUOVWWLIORFG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4104770

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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: 520.02

Molecular Weight (Monoisotopic): 519.1244

AlogP: 6.15

#Rotatable Bonds: 10

Polar Surface Area: 129.66

Molecular Species: NEUTRAL

HBA: 9

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: 5.87

CX LogD: 5.62

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.08

Np Likeness Score: -1.77

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