ID: ALA2402906

Max Phase: Preclinical

Molecular Formula: C33H33FN4O2

Molecular Weight: 536.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCNC(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2F)CC1

Standard InChI:  InChI=1S/C33H33FN4O2/c1-2-36-33(40)31(23-9-4-3-5-10-23)24-16-19-38(20-17-24)30-15-14-26(21-29(30)34)37-32(39)28-13-7-6-12-27(28)25-11-8-18-35-22-25/h3-15,18,21-22,24,31H,2,16-17,19-20H2,1H3,(H,36,40)(H,37,39)

Standard InChI Key:  SJWGOVCLZUBJPZ-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: 536.65

Molecular Weight (Monoisotopic): 536.2588

AlogP: 6.28

#Rotatable Bonds: 8

Polar Surface Area: 74.33

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.63

CX LogP: 5.46

CX LogD: 5.46

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.28

Np Likeness Score: -1.53

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