ID: ALA2440934

Max Phase: Preclinical

Molecular Formula: C36H46F3N7O6

Molecular Weight: 615.78

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C34H45N7O4.C2HF3O2/c35-21-9-1-2-10-22-38-34(45)41-33(36)37-23-11-16-29(31(43)39-24-25-17-19-28(42)20-18-25)40-32(44)30(26-12-5-3-6-13-26)27-14-7-4-8-15-27;3-2(4,5)1(6)7/h3-8,12-15,17-20,29-30,42H,1-2,9-11,16,21-24,35H2,(H,39,43)(H,40,44)(H4,36,37,38,41,45);(H,6,7)/t29-;/m1./s1

Standard InChI Key:  OXYALBKRGGKVQU-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: 615.78

Molecular Weight (Monoisotopic): 615.3533

AlogP: 3.24

#Rotatable Bonds: 17

Polar Surface Area: 183.96

Molecular Species: BASE

HBA: 5

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.41

CX Basic pKa: 10.28

CX LogP: 2.03

CX LogD: -1.25

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.07

Np Likeness Score: -0.17

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