[3H]-(+)-syn-ethyl 1-(2-(2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)ethyl)-4-(4-fluorophenyl)piperidine-3-carboxylate

ID: ALA4207838

Chembl Id: CHEMBL4207838

PubChem CID: 145970052

Max Phase: Preclinical

Molecular Formula: C24H26FN3O4

Molecular Weight: 439.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  [3H]CC([3H])OC(=O)[C@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@H]1c1ccc(F)cc1

Standard InChI:  InChI=1S/C24H26FN3O4/c1-2-32-23(30)20-15-27(12-11-18(20)16-7-9-17(25)10-8-16)13-14-28-22(29)19-5-3-4-6-21(19)26-24(28)31/h3-10,18,20H,2,11-15H2,1H3,(H,26,31)/t18-,20-/m0/s1/i1T,2T/t2?,18-,20-

Standard InChI Key:  ZYKGPZCLGUYTEM-DQPTWMPXSA-N

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: 439.49

Molecular Weight (Monoisotopic): 439.1907

AlogP: 2.50

#Rotatable Bonds: 6

Polar Surface Area: 84.40

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.82

CX Basic pKa: 7.79

CX LogP: 3.93

CX LogD: 3.39

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.60

Np Likeness Score: -0.96

References

1. Provencher BA, Eshleman AJ, Johnson RA, Shi X, Kryatova O, Nelson J, Tian J, Gonzalez M, Meltzer PC, Janowsky A..  (2018)  Synthesis and Discovery of Arylpiperidinylquinazolines: New Inhibitors of the Vesicular Monoamine Transporter.,  61  (20): [PMID:30240563] [10.1021/acs.jmedchem.8b00542]

Source

Source(1):

• Scientific Literature