ID: ALA2440916

Max Phase: Preclinical

Molecular Formula: C95H117F3N18O19

Molecular Weight: 1758.06

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC(=O)NCCN(CCNC(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1)CCNC(=O)c1ccc(C(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C93H116N18O17.C2HF3O2/c1-2-79(114)96-45-52-111(53-46-97-82(115)71-31-35-73(36-32-71)84(117)99-48-55-125-59-61-127-57-50-103-92(123)109-90(94)101-43-15-25-77(86(119)105-63-65-27-39-75(112)40-28-65)107-88(121)80(67-17-7-3-8-18-67)68-19-9-4-10-20-68)54-47-98-83(116)72-33-37-74(38-34-72)85(118)100-49-56-126-60-62-128-58-51-104-93(124)110-91(95)102-44-16-26-78(87(120)106-64-66-29-41-76(113)42-30-66)108-89(122)81(69-21-11-5-12-22-69)70-23-13-6-14-24-70;3-2(4,5)1(6)7/h3-14,17-24,27-42,77-78,80-81,112-113H,2,15-16,25-26,43-64H2,1H3,(H,96,114)(H,97,115)(H,98,116)(H,99,117)(H,100,118)(H,105,119)(H,106,120)(H,107,121)(H,108,122)(H4,94,101,103,109,123)(H4,95,102,104,110,124);(H,6,7)/t77-,78-;/m1./s1

Standard InChI Key:  PXNWBWKPLQHYRI-RZYNTDKESA-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: 1758.06

Molecular Weight (Monoisotopic): 1756.8766

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