ID: ALA4795955

Max Phase: Preclinical

Molecular Formula: C72H112N16O21S2

Molecular Weight: 1601.91

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](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](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](CSCCOC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O)[C@@H](C)O

Standard InChI:  InChI=1S/C72H112N16O21S2/c1-38(2)32-47(81-61(98)48(33-41-16-10-9-11-17-41)82-64(101)51(36-110)85-62(99)49(34-55(93)94)83-66(103)56(74)39(3)4)60(97)84-50(35-89)63(100)80-46(19-14-28-77-71(75)76)68(105)88-29-15-20-53(88)65(102)87-57(40(5)90)67(104)79-45(25-26-54(91)92)59(96)78-44(18-12-13-27-73)58(95)86-52(69(106)107)37-111-31-30-109-70(108)42-21-23-43(24-22-42)72(6,7)8/h9-11,16-17,21-24,38-40,44-53,56-57,89-90,110H,12-15,18-20,25-37,73-74H2,1-8H3,(H,78,96)(H,79,104)(H,80,100)(H,81,98)(H,82,101)(H,83,103)(H,84,97)(H,85,99)(H,86,95)(H,87,102)(H,91,92)(H,93,94)(H,106,107)(H4,75,76,77)/t40-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,56+,57+/m1/s1

Standard InChI Key:  WNSFVIFZSYACGM-HRXATMSZSA-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: 1601.91

Molecular Weight (Monoisotopic): 1600.7629

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