1'-(4-(2,4-difluorobenzylamino)-5-(2,4-difluorophenyl)pyrimidin-2-yl)-1-methyl-1,4'-bipiperidin-1-ium iodide

ID: ALA3800367

Chembl Id: CHEMBL3800367

PubChem CID: 69605112

Max Phase: Preclinical

Molecular Formula: C28H32F4IN5

Molecular Weight: 514.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[N+]1(C2CCN(c3ncc(-c4ccc(F)cc4F)c(NCc4ccc(F)cc4F)n3)CC2)CCCCC1.[I-]

Standard InChI:  InChI=1S/C28H32F4N5.HI/c1-37(13-3-2-4-14-37)22-9-11-36(12-10-22)28-34-18-24(23-8-7-21(30)16-26(23)32)27(35-28)33-17-19-5-6-20(29)15-25(19)31;/h5-8,15-16,18,22H,2-4,9-14,17H2,1H3,(H,33,34,35);1H/q+1;/p-1

Standard InChI Key:  KHFNQTSMCMHHFZ-UHFFFAOYSA-M

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: 514.59

Molecular Weight (Monoisotopic): 514.2588

AlogP: 5.91

#Rotatable Bonds: 6

Polar Surface Area: 41.05

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 6.48

CX LogP: 1.56

CX LogD: 1.51

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.33

Np Likeness Score: -1.00

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