4-(3,4-Dihydrospiro[[2]benzopyran-1,4'-piperidin]-1'-yl)-N-2-(4-fluorophenyl)-[3-fluoro-5-(trifluoromethylbenzyl)]butanamide

ID: ALA3589847

Chembl Id: CHEMBL3589847

PubChem CID: 122181153

Max Phase: Preclinical

Molecular Formula: C31H31F5N2O2

Molecular Weight: 558.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCc1cc(F)cc(C(F)(F)F)c1)C(CCN1CCC2(CC1)OCCc1ccccc12)c1ccc(F)cc1

Standard InChI:  InChI=1S/C31H31F5N2O2/c32-25-7-5-22(6-8-25)27(29(39)37-20-21-17-24(31(34,35)36)19-26(33)18-21)9-13-38-14-11-30(12-15-38)28-4-2-1-3-23(28)10-16-40-30/h1-8,17-19,27H,9-16,20H2,(H,37,39)

Standard InChI Key:  PPJHFLILDOHJMC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3589847

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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: 558.59

Molecular Weight (Monoisotopic): 558.2306

AlogP: 6.34

#Rotatable Bonds: 7

Polar Surface Area: 41.57

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.94

CX Basic pKa: 9.36

CX LogP: 5.82

CX LogD: 3.87

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.34

Np Likeness Score: -1.02

References

1. Strunz AK, Zweemer AJ, Weiss C, Schepmann D, Junker A, Heitman LH, Koch M, Wünsch B..  (2015)  Synthesis and biological evaluation of spirocyclic antagonists of CCR2 (chemokine CC receptor subtype 2).,  23  (14): [PMID:25766632] [10.1016/j.bmc.2015.02.019]

Source

Source(1):

• Scientific Literature