ID: ALA5070737

Max Phase: Preclinical

Molecular Formula: C69H93N17O18S2

Molecular Weight: 1512.74

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=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](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/C69H93N17O18S2/c1-4-37(2)56-65(101)82-48-35-105-106-36-49(81-60(96)43(18-11-25-72-69(70)71)76-54(91)34-75-59(95)45(31-55(92)93)78-63(99)50-19-12-26-85(50)68(104)47(80-61(48)97)30-40-16-9-6-10-17-40)62(98)84-57(38(3)87)66(102)79-44(28-41-21-23-42(88)24-22-41)58(94)74-32-52(89)73-33-53(90)77-46(29-39-14-7-5-8-15-39)67(103)86-27-13-20-51(86)64(100)83-56/h5-10,14-17,21-24,37-38,43-51,56-57,87-88H,4,11-13,18-20,25-36H2,1-3H3,(H,73,89)(H,74,94)(H,75,95)(H,76,91)(H,77,90)(H,78,99)(H,79,102)(H,80,97)(H,81,96)(H,82,101)(H,83,100)(H,84,98)(H,92,93)(H4,70,71,72)/t37-,38+,43-,44-,45-,46-,47+,48+,49-,50+,51-,56-,57-/m0/s1

Standard InChI Key:  RPOYSGRORHYYKN-KWQWKNATSA-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: 1512.74

Molecular Weight (Monoisotopic): 1511.6326

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