ID: ALA5075574

Max Phase: Preclinical

Molecular Formula: C70H98N20O18S2

Molecular Weight: 1571.81

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2

Standard InChI:  InChI=1S/C70H98N20O18S2/c1-37(2)27-45-62(102)82-44(18-11-25-76-70(73)74)61(101)87-50-35-109-110-36-51(65(105)89-57(38(3)91)67(107)85-46(29-41-20-22-42(92)23-21-41)58(98)78-32-53(93)77-33-54(94)81-47(63(103)83-45)28-39-13-6-4-7-14-39)88-60(100)43(17-10-24-75-69(71)72)80-55(95)34-79-59(99)48(31-56(96)97)84-66(106)52-19-12-26-90(52)68(108)49(86-64(50)104)30-40-15-8-5-9-16-40/h4-9,13-16,20-23,37-38,43-52,57,91-92H,10-12,17-19,24-36H2,1-3H3,(H,77,93)(H,78,98)(H,79,99)(H,80,95)(H,81,94)(H,82,102)(H,83,103)(H,84,106)(H,85,107)(H,86,104)(H,87,101)(H,88,100)(H,89,105)(H,96,97)(H4,71,72,75)(H4,73,74,76)/t38-,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,57+/m1/s1

Standard InChI Key:  CXBJHJKWSXRHJC-WWKQKWDUSA-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: 1571.81

Molecular Weight (Monoisotopic): 1570.6809

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. Muratspahić E, Tomašević N, Koehbach J, Duerrauer L, Hadžić S, Castro J, Schober G, Sideromenos S, Clark RJ, Brierley SM, Craik DJ, Gruber CW..  (2021)  Design of a Stable Cyclic Peptide Analgesic Derived from Sunflower Seeds that Targets the κ-Opioid Receptor for the Treatment of Chronic Abdominal Pain.,  64  (13.0): [PMID:34162205] [10.1021/acs.jmedchem.1c00158]

Source

Source(1):

• Scientific Literature