ID: ALA5079877

Max Phase: Preclinical

Molecular Formula: C78H114N24O18S2

Molecular Weight: 1740.05

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)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/C78H114N24O18S2/c1-5-43(4)63-74(119)100-57-41-122-121-40-56(99-66(111)48(20-12-28-85-76(79)80)91-61(106)39-90-65(110)54(36-62(107)108)97-73(118)58-23-15-31-102(58)75(120)55(98-72(57)117)35-45-18-10-7-11-19-45)71(116)96-52(34-46-24-26-47(103)27-25-46)64(109)89-37-59(104)88-38-60(105)92-53(33-44-16-8-6-9-17-44)70(115)95-51(32-42(2)3)69(114)94-49(21-13-29-86-77(81)82)67(112)93-50(68(113)101-63)22-14-30-87-78(83)84/h6-11,16-19,24-27,42-43,48-58,63,103H,5,12-15,20-23,28-41H2,1-4H3,(H,88,104)(H,89,109)(H,90,110)(H,91,106)(H,92,105)(H,93,112)(H,94,114)(H,95,115)(H,96,116)(H,97,118)(H,98,117)(H,99,111)(H,100,119)(H,101,113)(H,107,108)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t43-,48-,49-,50-,51-,52+,53-,54+,55+,56-,57-,58+,63-/m0/s1

Standard InChI Key:  FLGXLGYYBCCTEZ-JVIFUBOQSA-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: 1740.05

Molecular Weight (Monoisotopic): 1738.8184

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