ID: ALA2440913

Max Phase: Preclinical

Molecular Formula: C88H105F3N18O14

Molecular Weight: 1581.89

Molecule Type: Unknown

Representations

Canonical SMILES:  NCCN(CCNC(=O)c1ccc(C(=O)NCCCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)cc1)CCNC(=O)c1ccc(C(=O)NCCCCNC(=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/C86H104N18O12.C2HF3O2/c87-45-54-104(55-52-92-77(109)67-37-33-65(34-38-67)75(107)90-46-13-15-48-96-85(115)102-83(88)94-50-17-27-71(79(111)98-57-59-29-41-69(105)42-30-59)100-81(113)73(61-19-5-1-6-20-61)62-21-7-2-8-22-62)56-53-93-78(110)68-39-35-66(36-40-68)76(108)91-47-14-16-49-97-86(116)103-84(89)95-51-18-28-72(80(112)99-58-60-31-43-70(106)44-32-60)101-82(114)74(63-23-9-3-10-24-63)64-25-11-4-12-26-64;3-2(4,5)1(6)7/h1-12,19-26,29-44,71-74,105-106H,13-18,27-28,45-58,87H2,(H,90,107)(H,91,108)(H,92,109)(H,93,110)(H,98,111)(H,99,112)(H,100,113)(H,101,114)(H4,88,94,96,102,115)(H4,89,95,97,103,116);(H,6,7)/t71-,72-;/m1./s1

Standard InChI Key:  FRMILORZHWVZRG-SFDIVQKFSA-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: 1581.89

Molecular Weight (Monoisotopic): 1580.8081

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