ID: ALA5080221

Max Phase: Preclinical

Molecular Formula: C72H102N20O17S2

Molecular Weight: 1583.87

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=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/C72H102N20O17S2/c1-5-40(4)59-69(108)90-53-38-111-110-37-52(89-62(101)45(19-12-26-77-71(73)74)82-57(96)36-81-61(100)50(33-58(97)98)87-68(107)54-21-14-28-92(54)70(109)51(88-67(53)106)32-42-17-10-7-11-18-42)66(105)86-48(31-43-22-24-44(93)25-23-43)60(99)80-34-55(94)79-35-56(95)83-49(30-41-15-8-6-9-16-41)65(104)85-47(29-39(2)3)64(103)84-46(63(102)91-59)20-13-27-78-72(75)76/h6-11,15-18,22-25,39-40,45-54,59,93H,5,12-14,19-21,26-38H2,1-4H3,(H,79,94)(H,80,99)(H,81,100)(H,82,96)(H,83,95)(H,84,103)(H,85,104)(H,86,105)(H,87,107)(H,88,106)(H,89,101)(H,90,108)(H,91,102)(H,97,98)(H4,73,74,77)(H4,75,76,78)/t40-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,59-/m0/s1

Standard InChI Key:  SUOVMJKUHXOAHT-ACKLJAQFSA-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: 1583.87

Molecular Weight (Monoisotopic): 1582.7173

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