ID: ALA4787444

Max Phase: Preclinical

Molecular Formula: C79H134N16O21S2

Molecular Weight: 1708.17

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCCC(=O)OCCSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[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@@H](C)O)C(=O)O

Standard InChI:  InChI=1S/C79H134N16O21S2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-34-64(102)116-40-41-118-47-60(78(114)115)93-67(103)52(31-25-26-37-80)85-68(104)53(35-36-62(98)99)86-76(112)66(50(6)97)94-74(110)61-33-28-39-95(61)77(113)54(32-27-38-84-79(82)83)87-72(108)58(45-96)91-69(105)55(42-48(2)3)88-70(106)56(43-51-29-22-21-23-30-51)89-73(109)59(46-117)92-71(107)57(44-63(100)101)90-75(111)65(81)49(4)5/h21-23,29-30,48-50,52-61,65-66,96-97,117H,7-20,24-28,31-47,80-81H2,1-6H3,(H,85,104)(H,86,112)(H,87,108)(H,88,106)(H,89,109)(H,90,111)(H,91,105)(H,92,107)(H,93,103)(H,94,110)(H,98,99)(H,100,101)(H,114,115)(H4,82,83,84)/t50-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,65+,66+/m1/s1

Standard InChI Key:  RZMHFGWGVJMRJO-RXZBSXRASA-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: 1708.17

Molecular Weight (Monoisotopic): 1706.9351

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