ID: ALA4785792

Max Phase: Preclinical

Molecular Formula: C64H104N16O22S2

Molecular Weight: 1513.76

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC(=O)OCCSC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)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/C64H104N16O22S2/c1-6-14-49(88)102-25-26-104-32-37(66)52(89)73-43(29-48(86)87)57(94)77-45(31-103)59(96)75-42(28-36-15-8-7-9-16-36)56(93)74-41(27-33(2)3)55(92)76-44(30-81)58(95)72-40(18-12-23-69-64(67)68)62(99)80-24-13-19-46(80)60(97)78-50(34(4)82)61(98)71-39(20-21-47(84)85)53(90)70-38(17-10-11-22-65)54(91)79-51(35(5)83)63(100)101/h7-9,15-16,33-35,37-46,50-51,81-83,103H,6,10-14,17-32,65-66H2,1-5H3,(H,70,90)(H,71,98)(H,72,95)(H,73,89)(H,74,93)(H,75,96)(H,76,92)(H,77,94)(H,78,97)(H,79,91)(H,84,85)(H,86,87)(H,100,101)(H4,67,68,69)/t34-,35-,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,50+,51+/m1/s1

Standard InChI Key:  VSMJSCOJWQETTR-BDRNOVLRSA-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: 1513.76

Molecular Weight (Monoisotopic): 1512.6953

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