ID: ALA410965

Max Phase: Preclinical

Molecular Formula: C83H91N11O19

Molecular Weight: 1546.70

Molecule Type: Protein

Representations

Canonical SMILES:  CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)O

Standard InChI:  InChI=1S/C83H91N11O19/c1-3-5-20-62(88-78(107)64(41-51-29-37-58(96)38-30-51)91-81(110)67(44-71(98)99)87-70(97)47-86-75(104)60(84)39-48-27-35-57(95)36-28-48)76(105)90-65(40-49-23-31-54(32-24-49)73(102)52-15-9-7-10-16-52)79(108)92-66(43-56-46-85-61-22-14-13-19-59(56)61)80(109)89-63(21-6-4-2)77(106)93-68(45-72(100)101)82(111)94-69(83(112)113)42-50-25-33-55(34-26-50)74(103)53-17-11-8-12-18-53/h7-19,22-38,46,60,62-69,85,95-96H,3-6,20-21,39-45,47,84H2,1-2H3,(H,86,104)(H,87,97)(H,88,107)(H,89,109)(H,90,105)(H,91,110)(H,92,108)(H,93,106)(H,94,111)(H,98,99)(H,100,101)(H,112,113)/t60-,62+,63+,64+,65+,66+,67+,68+,69+/m1/s1

Standard InChI Key:  RGBNLPYNNSAMFQ-GCQITNQYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1546.70

Molecular Weight (Monoisotopic): 1545.6493

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. Hadac EM, Ji Z, Pinon DI, Henne RM, Lybrand TP, Miller LJ..  (1999)  A peptide agonist acts by occupation of a monomeric G protein-coupled receptor: dual sites of covalent attachment to domains near TM1 and TM7 of the same molecule make biologically significant domain-swapped dimerization unlikely.,  42  (12): [PMID:10377216] [10.1021/jm980732q]

Source

Source(1):

• Scientific Literature