(+/-)-syn-ethyl 4-(2,3-dihydrobenzo[b][1,4]dioxin-5-yl)-1-(2-(2,4-dioxo-1,2-dihydro-quinazolin-3(4H)-yl)ethyl)piperidine-3-carboxylate

ID: ALA4213176

Chembl Id: CHEMBL4213176

PubChem CID: 118857831

Max Phase: Preclinical

Molecular Formula: C26H29N3O6

Molecular Weight: 479.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1cccc2c1OCCO2

Standard InChI:  InChI=1S/C26H29N3O6/c1-2-33-25(31)20-16-28(11-10-17(20)18-7-5-9-22-23(18)35-15-14-34-22)12-13-29-24(30)19-6-3-4-8-21(19)27-26(29)32/h3-9,17,20H,2,10-16H2,1H3,(H,27,32)/t17-,20-/m1/s1

Standard InChI Key:  NNVKSALIQZOGHN-YLJYHZDGSA-N

Alternative Forms

1. Parent:

   

   ALA4213176

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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: 479.53

Molecular Weight (Monoisotopic): 479.2056

AlogP: 2.13

#Rotatable Bonds: 6

Polar Surface Area: 102.86

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.82

CX Basic pKa: 7.59

CX LogP: 3.30

CX LogD: 2.90

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.54

Np Likeness Score: -0.67

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