ID: ALA4208250

Max Phase: Preclinical

Molecular Formula: C22H25N3O4S

Molecular Weight: 427.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1cccs1

Standard InChI:  InChI=1S/C22H25N3O4S/c1-2-29-21(27)17-14-24(10-9-15(17)19-8-5-13-30-19)11-12-25-20(26)16-6-3-4-7-18(16)23-22(25)28/h3-8,13,15,17H,2,9-12,14H2,1H3,(H,23,28)/t15-,17+/m0/s1

Standard InChI Key:  XZQNOBUSPQZRBM-DOTOQJQBSA-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

Properties

Molecular Weight: 427.53

Molecular Weight (Monoisotopic): 427.1566

AlogP: 2.42

#Rotatable Bonds: 6

Polar Surface Area: 84.40

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.82

CX Basic pKa: 7.64

CX LogP: 3.70

CX LogD: 3.27

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.61

Np Likeness Score: -1.22

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