(+/-)-syn-ethyl 1-(2-(2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)ethyl)-4-(p-tolyl)piperidine-3-carboxylate

ID: ALA4216117

Chembl Id: CHEMBL4216117

PubChem CID: 118857829

Max Phase: Preclinical

Molecular Formula: C25H29N3O4

Molecular Weight: 435.52

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H29N3O4/c1-3-32-24(30)21-16-27(13-12-19(21)18-10-8-17(2)9-11-18)14-15-28-23(29)20-6-4-5-7-22(20)26-25(28)31/h4-11,19,21H,3,12-16H2,1-2H3,(H,26,31)/t19-,21-/m1/s1

Standard InChI Key:  MQIXEEQLFJEKSG-TZIWHRDSSA-N

Alternative Forms

1. Parent:

   

   ALA4216117

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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: 435.52

Molecular Weight (Monoisotopic): 435.2158

AlogP: 2.67

#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: 7.94

CX LogP: 4.31

CX LogD: 3.66

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.60

Np Likeness Score: -0.81

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