ID: ALA2403025

Max Phase: Preclinical

Molecular Formula: C34H35FN4O2

Molecular Weight: 550.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCNC(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)Nc3ccccc3-c3ccccc3)cc2F)CC1

Standard InChI:  InChI=1S/C34H35FN4O2/c1-2-36-33(40)32(25-13-7-4-8-14-25)26-19-21-39(22-20-26)31-18-17-27(23-29(31)35)37-34(41)38-30-16-10-9-15-28(30)24-11-5-3-6-12-24/h3-18,23,26,32H,2,19-22H2,1H3,(H,36,40)(H2,37,38,41)

Standard InChI Key:  IQGFSLKBISBLNR-UHFFFAOYSA-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: 550.68

Molecular Weight (Monoisotopic): 550.2744

AlogP: 7.27

#Rotatable Bonds: 8

Polar Surface Area: 73.47

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.36

CX Basic pKa: 1.71

CX LogP: 6.73

CX LogD: 6.73

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.22

Np Likeness Score: -1.47

References

1. Chai W, Wong VD, Nepomuceno D, Bonaventure P, Lovenberg TW, Carruthers NI..  (2013)  The discovery of potent selective NPY Y(2) antagonists.,  23  (14): [PMID:23756063] [10.1016/j.bmcl.2013.05.038]

Source

Source(1):

• Scientific Literature