ID: ALA4782845

Max Phase: Preclinical

Molecular Formula: C67H110N16O22S2

Molecular Weight: 1555.84

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C67H110N16O22S2/c1-33(2)28-42(76-59(97)46(32-107-27-26-105-65(104)37-17-19-38(20-18-37)67(7,8)9)80-58(96)45(31-106)79-56(94)43(29-49(89)90)77-61(99)50(69)34(3)4)55(93)78-44(30-84)57(95)75-41(15-12-24-72-66(70)71)63(101)83-25-13-16-47(83)60(98)81-51(35(5)85)62(100)74-40(21-22-48(87)88)53(91)73-39(14-10-11-23-68)54(92)82-52(36(6)86)64(102)103/h17-20,33-36,39-47,50-52,84-86,106H,10-16,21-32,68-69H2,1-9H3,(H,73,91)(H,74,100)(H,75,95)(H,76,97)(H,77,99)(H,78,93)(H,79,94)(H,80,96)(H,81,98)(H,82,92)(H,87,88)(H,89,90)(H,102,103)(H4,70,71,72)/t35-,36-,39+,40+,41+,42+,43+,44+,45+,46+,47+,50+,51+,52+/m1/s1

Standard InChI Key:  RNGGUNGUCPLMPA-WHKRFINJSA-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: 1555.84

Molecular Weight (Monoisotopic): 1554.7422

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