ID: ALA2440923

Max Phase: Preclinical

Molecular Formula: C62H72N10O8

Molecular Weight: 1085.32

Molecule Type: Unknown

Representations

Canonical SMILES:  N/C(=N/C(=O)CCCCCCC(=O)/N=C(\N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1

Standard InChI:  InChI=1S/C62H72N10O8/c63-61(65-39-17-27-51(57(77)67-41-43-31-35-49(73)36-32-43)69-59(79)55(45-19-7-3-8-20-45)46-21-9-4-10-22-46)71-53(75)29-15-1-2-16-30-54(76)72-62(64)66-40-18-28-52(58(78)68-42-44-33-37-50(74)38-34-44)70-60(80)56(47-23-11-5-12-24-47)48-25-13-6-14-26-48/h3-14,19-26,31-38,51-52,55-56,73-74H,1-2,15-18,27-30,39-42H2,(H,67,77)(H,68,78)(H,69,79)(H,70,80)(H3,63,65,71,75)(H3,64,66,72,76)/t51-,52-/m1/s1

Standard InChI Key:  YDUORKXCUINLAJ-YWSWRHJRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1085.32

Molecular Weight (Monoisotopic): 1084.5535

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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