ID: ALA2440928

Max Phase: Preclinical

Molecular Formula: C86H117F3N18O18

Molecular Weight: 1633.96

Molecule Type: Unknown

Representations

Canonical SMILES:  NCCN(CCNC(=O)CCCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)CCCC(=O)NCCOCCOCCNC(=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/C84H116N18O16.C2HF3O2/c85-39-48-102(49-42-88-71(105)27-13-29-73(107)90-44-51-115-55-57-117-53-46-94-83(113)100-81(86)92-40-15-25-69(77(109)96-59-61-31-35-67(103)36-32-61)98-79(111)75(63-17-5-1-6-18-63)64-19-7-2-8-20-64)50-43-89-72(106)28-14-30-74(108)91-45-52-116-56-58-118-54-47-95-84(114)101-82(87)93-41-16-26-70(78(110)97-60-62-33-37-68(104)38-34-62)99-80(112)76(65-21-9-3-10-22-65)66-23-11-4-12-24-66;3-2(4,5)1(6)7/h1-12,17-24,31-38,69-70,75-76,103-104H,13-16,25-30,39-60,85H2,(H,88,105)(H,89,106)(H,90,107)(H,91,108)(H,96,109)(H,97,110)(H,98,111)(H,99,112)(H4,86,92,94,100,113)(H4,87,93,95,101,114);(H,6,7)/t69-,70-;/m1./s1

Standard InChI Key:  DFTTXCVAQGMFHN-UDCAZBBNSA-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: 1633.96

Molecular Weight (Monoisotopic): 1632.8817

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