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

ID: ALA4212633

Chembl Id: CHEMBL4212633

PubChem CID: 118857837

Max Phase: Preclinical

Molecular Formula: C30H31N3O4

Molecular Weight: 497.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C30H31N3O4/c1-2-37-29(35)26-20-32(18-19-33-28(34)25-10-6-7-11-27(25)31-30(33)36)17-16-24(26)23-14-12-22(13-15-23)21-8-4-3-5-9-21/h3-15,24,26H,2,16-20H2,1H3,(H,31,36)/t24-,26-/m1/s1

Standard InChI Key:  FHKFHTMCQMFFEY-AOYPEHQESA-N

Alternative Forms

1. Parent:

   

   ALA4212633

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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: 497.60

Molecular Weight (Monoisotopic): 497.2315

AlogP: 4.03

#Rotatable Bonds: 7

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: 7.88

CX LogP: 5.44

CX LogD: 4.84

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.39

Np Likeness Score: -0.65

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