ID: ALA2440925

Max Phase: Preclinical

Molecular Formula: C84H113F3N18O14

Molecular Weight: 1541.91

Molecule Type: Unknown

Representations

Canonical SMILES:  NCCN(CCNC(=O)CCC(=O)NCCCCCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)CCNC(=O)CCC(=O)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/C82H112N18O12.C2HF3O2/c83-45-54-100(55-52-88-71(105)43-41-69(103)86-46-17-1-3-19-48-92-81(111)98-79(84)90-50-21-31-67(75(107)94-57-59-33-37-65(101)38-34-59)96-77(109)73(61-23-9-5-10-24-61)62-25-11-6-12-26-62)56-53-89-72(106)44-42-70(104)87-47-18-2-4-20-49-93-82(112)99-80(85)91-51-22-32-68(76(108)95-58-60-35-39-66(102)40-36-60)97-78(110)74(63-27-13-7-14-28-63)64-29-15-8-16-30-64;3-2(4,5)1(6)7/h5-16,23-30,33-40,67-68,73-74,101-102H,1-4,17-22,31-32,41-58,83H2,(H,86,103)(H,87,104)(H,88,105)(H,89,106)(H,94,107)(H,95,108)(H,96,109)(H,97,110)(H4,84,90,92,98,111)(H4,85,91,93,99,112);(H,6,7)/t67-,68-;/m1./s1

Standard InChI Key:  KTDUOPZXELVWII-UKLKETJRSA-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: 1541.91

Molecular Weight (Monoisotopic): 1540.8707

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