ID: ALA4649895

Max Phase: Preclinical

Molecular Formula: C83H109N17O18S2

Molecular Weight: 1697.02

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CCC(=O)NCCCC(=O)NCC[C@@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]([C@@H](C)O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N3)cc1

Standard InChI:  InChI=1S/C83H109N17O18S2/c1-47(2)88-42-53-25-23-52(24-26-53)40-64-79(113)100-71(48(3)102)82(116)96-63(39-50-17-8-5-9-18-50)77(111)92-61-33-36-87-69(104)22-14-35-86-70(105)32-31-60(74(108)95-65(78(112)94-64)41-54-43-89-58-20-11-10-19-56(54)58)91-76(110)62(38-49-15-6-4-7-16-49)93-73(107)59(21-12-13-34-84)90-81(115)67(98-72(106)57(85)37-51-27-29-55(103)30-28-51)45-119-120-46-68(83(117)118)99-80(114)66(44-101)97-75(61)109/h4-11,15-20,23-30,43,47-48,57,59-68,71,88-89,101-103H,12-14,21-22,31-42,44-46,84-85H2,1-3H3,(H,86,105)(H,87,104)(H,90,115)(H,91,110)(H,92,111)(H,93,107)(H,94,112)(H,95,108)(H,96,116)(H,97,109)(H,98,106)(H,99,114)(H,100,113)(H,117,118)/t48-,57+,59-,60-,61-,62-,63+,64+,65+,66+,67-,68+,71-/m1/s1

Standard InChI Key:  DMUOHDWFEHIXQJ-SFYPIHDGSA-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: 1697.02

Molecular Weight (Monoisotopic): 1695.7578

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. Rivier JE, Kirby DA, Erchegyi J, Waser B, Eltschinger V, Cescato R, Reubi JC..  (2005)  Somatostatin receptor 1 selective analogues: 3. Dicyclic peptides.,  48  (2): [PMID:15658865] [10.1021/jm049519m]

Source

Source(1):

• Scientific Literature