(+/-)-(8-(4-((2,4-Difluorobenzyl)amino)pyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-2-yl)(pyrrolidin-2-yl)methanone

ID: ALA3799865

Chembl Id: CHEMBL3799865

PubChem CID: 127046613

Max Phase: Preclinical

Molecular Formula: C24H30F2N6O

Molecular Weight: 456.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(C1CCCN1)N1CCC2(CCN(c3nccc(NCc4ccc(F)cc4F)n3)CC2)C1

Standard InChI:  InChI=1S/C24H30F2N6O/c25-18-4-3-17(19(26)14-18)15-29-21-5-10-28-23(30-21)31-11-6-24(7-12-31)8-13-32(16-24)22(33)20-2-1-9-27-20/h3-5,10,14,20,27H,1-2,6-9,11-13,15-16H2,(H,28,29,30)

Standard InChI Key:  CMJACRNBDGXILO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3799865

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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: 456.54

Molecular Weight (Monoisotopic): 456.2449

AlogP: 2.94

#Rotatable Bonds: 5

Polar Surface Area: 73.39

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.82

CX LogP: 2.66

CX LogD: -0.38

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.72

Np Likeness Score: -1.45

References

1. Shukla L, Ajram LA, Begg M, Evans B, Graves RH, Hodgson ST, Lynn SM, Miah AH, Percy JM, Procopiou PA, Richards SA, Slack RJ..  (2016)  2,8-Diazaspiro[4.5]decan-8-yl)pyrimidin-4-amine potent CCR4 antagonists capable of inducing receptor endocytosis.,  115  [PMID:26991939] [10.1016/j.ejmech.2016.02.058]

Source

Source(1):

• Scientific Literature