(S)-8-(3-(5-chloro-3H-spiro[benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy)quinazoline-2,4(1H,3H)-dione

ID: ALA3099954

Chembl Id: CHEMBL3099954

PubChem CID: 69437285

Max Phase: Preclinical

Molecular Formula: C23H24ClN3O5

Molecular Weight: 457.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1[nH]c(=O)c2cccc(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)c2[nH]1

Standard InChI:  InChI=1S/C23H24ClN3O5/c24-15-4-5-18-14(10-15)11-23(32-18)6-8-27(9-7-23)12-16(28)13-31-19-3-1-2-17-20(19)25-22(30)26-21(17)29/h1-5,10,16,28H,6-9,11-13H2,(H2,25,26,29,30)/t16-/m0/s1

Standard InChI Key:  QJGYBDAZSZAQSY-INIZCTEOSA-N

Alternative Forms

1. Parent:

   

   ALA3099954

   8-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-1H-quinazoline-2,4-dione

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: 457.91

Molecular Weight (Monoisotopic): 457.1404

AlogP: 2.08

#Rotatable Bonds: 5

Polar Surface Area: 107.65

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.59

CX Basic pKa: 8.21

CX LogP: 2.68

CX LogD: 1.96

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.54

Np Likeness Score: -0.52

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