ID: ALA5076587

Max Phase: Preclinical

Molecular Formula: C74H114N20O16S2

Molecular Weight: 1603.98

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2

Standard InChI:  InChI=1S/C74H114N20O16S2/c1-8-11-26-46-60(98)82-47(27-18-31-79-73(75)76)61(99)83-48(28-19-32-80-74(77)78)62(100)88-53-39-112-111-38-52(66(104)86-50(36-45-24-16-13-17-25-45)64(102)85-49(63(101)84-46)35-44-22-14-12-15-23-44)89-69(107)56(40(4)9-2)90-68(106)54-29-20-33-93(54)71(109)55-30-21-34-94(55)72(110)57(41(5)10-3)91-65(103)51(37-95)87-59(97)42(6)81-70(108)58(43(7)96)92-67(53)105/h12-17,22-25,40-43,46-58,95-96H,8-11,18-21,26-39H2,1-7H3,(H,81,108)(H,82,98)(H,83,99)(H,84,101)(H,85,102)(H,86,104)(H,87,97)(H,88,100)(H,89,107)(H,90,106)(H,91,103)(H,92,105)(H4,75,76,79)(H4,77,78,80)/t40-,41-,42+,43+,46+,47+,48-,49+,50+,51-,52-,53-,54-,55-,56-,57-,58-/m0/s1

Standard InChI Key:  JGHSBAPYWVMHHA-BBFAPANISA-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: 1603.98

Molecular Weight (Monoisotopic): 1602.8163

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