ID: ALA2402907

Max Phase: Preclinical

Molecular Formula: C32H32FN3O2S

Molecular Weight: 541.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCNC(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)c3ccccc3-c3ccsc3)cc2F)CC1

Standard InChI:  InChI=1S/C32H32FN3O2S/c1-2-34-32(38)30(22-8-4-3-5-9-22)23-14-17-36(18-15-23)29-13-12-25(20-28(29)33)35-31(37)27-11-7-6-10-26(27)24-16-19-39-21-24/h3-13,16,19-21,23,30H,2,14-15,17-18H2,1H3,(H,34,38)(H,35,37)

Standard InChI Key:  RIGQMJQWXWAARJ-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: 541.69

Molecular Weight (Monoisotopic): 541.2199

AlogP: 6.94

#Rotatable Bonds: 8

Polar Surface Area: 61.44

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 1.80

CX LogP: 6.46

CX LogD: 6.46

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.25

Np Likeness Score: -1.82

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