ID: ALA4788765

Max Phase: Preclinical

Molecular Formula: C74H132N16O22S2

Molecular Weight: 1662.09

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCCC(=O)OCCSC[C@H](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](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](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)[C@@H](C)O

Standard InChI:  InChI=1S/C74H132N16O22S2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30-58(98)112-36-37-114-42-54(87-67(104)53(41-113)86-65(102)51(39-57(96)97)84-70(107)59(76)44(4)5)68(105)83-50(38-43(2)3)64(101)85-52(40-91)66(103)82-49(28-25-34-79-74(77)78)72(109)90-35-26-29-55(90)69(106)88-60(45(6)92)71(108)81-48(31-32-56(94)95)62(99)80-47(27-23-24-33-75)63(100)89-61(46(7)93)73(110)111/h43-55,59-61,91-93,113H,8-42,75-76H2,1-7H3,(H,80,99)(H,81,108)(H,82,103)(H,83,105)(H,84,107)(H,85,101)(H,86,102)(H,87,104)(H,88,106)(H,89,100)(H,94,95)(H,96,97)(H,110,111)(H4,77,78,79)/t45-,46-,47+,48+,49+,50+,51+,52+,53+,54+,55+,59+,60+,61+/m1/s1

Standard InChI Key:  KRNYRVKHJLSMEX-VRGJVBQCSA-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: 1662.09

Molecular Weight (Monoisotopic): 1660.9144

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