ID: ALA2440919

Max Phase: Preclinical

Molecular Formula: C37H48F3N9O6

Molecular Weight: 657.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(=O)NCCCCNC(=O)CN)cc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C35H47N9O4.C2HF3O2/c36-22-30(45)39-19-7-8-20-41-35(48)43-24-26-17-15-25(16-18-26)23-42-32(46)29(14-9-21-40-34(37)38)44-33(47)31(27-10-3-1-4-11-27)28-12-5-2-6-13-28;3-2(4,5)1(6)7/h1-6,10-13,15-18,29,31H,7-9,14,19-24,36H2,(H,39,45)(H,42,46)(H,44,47)(H4,37,38,40)(H2,41,43,48);(H,6,7)/t29-;/m1./s1

Standard InChI Key:  YHRAPYPKOBSQSC-XXIQNXCHSA-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: 657.82

Molecular Weight (Monoisotopic): 657.3751

AlogP: 1.54

#Rotatable Bonds: 19

Polar Surface Area: 216.35

Molecular Species: BASE

HBA: 6

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.70

CX Basic pKa: 11.87

CX LogP: 0.19

CX LogD: -2.73

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.05

Np Likeness Score: -0.48

References

1. Keller M, Kaske M, Holzammer T, Bernhardt G, Buschauer A..  (2013)  Dimeric argininamide-type neuropeptide Y receptor antagonists: chiral discrimination between Y1 and Y4 receptors.,  21  (21): [PMID:24074877] [10.1016/j.bmc.2013.08.065]

Source

Source(1):

• Scientific Literature