2-(Morpholin-4-yl)-4-phenyl-6-[(7-chloroquinolin-4-yl)aminobutyl]aminopyrimidine-5-carbonitrile

ID: ALA4062263

Chembl Id: CHEMBL4062263

PubChem CID: 137636639

Max Phase: Preclinical

Molecular Formula: C28H28ClN7O

Molecular Weight: 514.03

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1c(NCCCCNc2ccnc3cc(Cl)ccc23)nc(N2CCOCC2)nc1-c1ccccc1

Standard InChI:  InChI=1S/C28H28ClN7O/c29-21-8-9-22-24(10-13-32-25(22)18-21)31-11-4-5-12-33-27-23(19-30)26(20-6-2-1-3-7-20)34-28(35-27)36-14-16-37-17-15-36/h1-3,6-10,13,18H,4-5,11-12,14-17H2,(H,31,32)(H,33,34,35)

Standard InChI Key:  XXZVDDSOMNMYDD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4062263

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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: 514.03

Molecular Weight (Monoisotopic): 513.2044

AlogP: 5.36

#Rotatable Bonds: 9

Polar Surface Area: 98.99

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.31

CX LogP: 5.19

CX LogD: 4.95

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.29

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