ID: ALA4781580

Max Phase: Preclinical

Molecular Formula: C77H130N16O21S2

Molecular Weight: 1680.11

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)OCCSC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O

Standard InChI:  InChI=1S/C77H130N16O21S2/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-32-62(100)114-38-39-116-45-58(72(108)84-51(33-34-60(96)97)65(101)83-50(29-23-24-35-78)66(102)92-64(48(6)95)76(112)113)91-73(109)59-31-26-37-93(59)75(111)52(30-25-36-82-77(80)81)85-70(106)56(43-94)89-67(103)53(40-46(2)3)86-68(104)54(41-49-27-20-19-21-28-49)87-71(107)57(44-115)90-69(105)55(42-61(98)99)88-74(110)63(79)47(4)5/h19-21,27-28,46-48,50-59,63-64,94-95,115H,7-18,22-26,29-45,78-79H2,1-6H3,(H,83,101)(H,84,108)(H,85,106)(H,86,104)(H,87,107)(H,88,110)(H,89,103)(H,90,105)(H,91,109)(H,92,102)(H,96,97)(H,98,99)(H,112,113)(H4,80,81,82)/t48-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,63+,64+/m1/s1

Standard InChI Key:  JUNLUTIUVBIXNO-AYLSXGMBSA-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: 1680.11

Molecular Weight (Monoisotopic): 1678.9038

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. Yang, Sung-Hyun, Clemett, Connor A., Brimble, Margaret A., O'Carroll, Simon J., Harris, Paul W. R..  (2020)  Synthesis and biological evaluation of S-lipidated lipopeptides of a connexin 43 channel inhibitory peptide,  11  (9): [PMID:33479696] [10.1039/d0md00172d]

Source

Source(1):

• Scientific Literature