ID: ALA5087338

Max Phase: Preclinical

Molecular Formula: C66H97N17O17S2

Molecular Weight: 1464.74

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2

Standard InChI:  InChI=1S/C66H97N17O17S2/c1-7-34(3)51-62(97)78-45-32-101-102-33-46(60(95)81-53(37(6)85)63(98)72-36(5)54(89)76-44(31-84)58(93)80-52(35(4)8-2)65(100)83-26-14-19-48(83)64(99)82-25-13-18-47(82)61(96)79-51)77-56(91)41(17-12-24-69-66(67)68)74-57(92)43(27-38-15-10-9-11-16-38)73-50(88)30-70-49(87)29-71-55(90)42(75-59(45)94)28-39-20-22-40(86)23-21-39/h9-11,15-16,20-23,34-37,41-48,51-53,84-86H,7-8,12-14,17-19,24-33H2,1-6H3,(H,70,87)(H,71,90)(H,72,98)(H,73,88)(H,74,92)(H,75,94)(H,76,89)(H,77,91)(H,78,97)(H,79,96)(H,80,93)(H,81,95)(H4,67,68,69)/t34-,35-,36-,37+,41-,42+,43-,44-,45-,46-,47-,48-,51-,52-,53-/m0/s1

Standard InChI Key:  YPYHWOCRLXKMBO-VNWDJCRVSA-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: 1464.74

Molecular Weight (Monoisotopic): 1463.6690

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