ID: ALA4208779

Max Phase: Preclinical

Molecular Formula: C25H26F3N3O4

Molecular Weight: 489.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C25H26F3N3O4/c1-2-35-23(33)20-15-30(11-10-18(20)16-6-5-7-17(14-16)25(26,27)28)12-13-31-22(32)19-8-3-4-9-21(19)29-24(31)34/h3-9,14,18,20H,2,10-13,15H2,1H3,(H,29,34)/t18-,20-/m1/s1

Standard InChI Key:  SMJPJSDEOFDSNC-UYAOXDASSA-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: 489.49

Molecular Weight (Monoisotopic): 489.1875

AlogP: 3.38

#Rotatable Bonds: 6

Polar Surface Area: 84.40

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.82

CX Basic pKa: 7.81

CX LogP: 4.67

CX LogD: 4.12

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.54

Np Likeness Score: -1.02

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