(S)-8-(2-amino-3-(5-fluoro-3H-spiro[benzofuran-2,4'-piperidine]-1'-yl)propoxy)quinolin-2(1H)-one

ID: ALA3099959

Chembl Id: CHEMBL3099959

PubChem CID: 68816399

Max Phase: Preclinical

Molecular Formula: C24H26FN3O3

Molecular Weight: 423.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N[C@H](COc1cccc2ccc(=O)[nH]c12)CN1CCC2(CC1)Cc1cc(F)ccc1O2

Standard InChI:  InChI=1S/C24H26FN3O3/c25-18-5-6-20-17(12-18)13-24(31-20)8-10-28(11-9-24)14-19(26)15-30-21-3-1-2-16-4-7-22(29)27-23(16)21/h1-7,12,19H,8-11,13-15,26H2,(H,27,29)/t19-/m0/s1

Standard InChI Key:  NPRRMRYPBGEKBY-IBGZPJMESA-N

Alternative Forms

1. Parent:

   

   ALA3099959

   8-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-1H-quinolin-2-one

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: 423.49

Molecular Weight (Monoisotopic): 423.1958

AlogP: 2.84

#Rotatable Bonds: 5

Polar Surface Area: 80.58

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.38

CX Basic pKa: 8.80

CX LogP: 2.48

CX LogD: 1.05

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.66

Np Likeness Score: -0.44

References

1. Hossain N, Mensonides-Harsema M, Cooper ME, Eriksson T, Ivanova S, Bergström L..  (2014)  Structure activity relationships of fused bicyclic and urea derivatives of spirocyclic compounds as potent CCR1 antagonists.,  24  (1): [PMID:24332486] [10.1016/j.bmcl.2013.11.062]

Source

Source(1):

• Scientific Literature