ID: ALA5209526

Max Phase: Preclinical

Molecular Formula: C67H99N23O25S5

Molecular Weight: 1787.00

Representations

Canonical SMILES:  CSCC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2

Standard InChI:  InChI=1S/C67H99N23O25S5/c1-116-16-12-32-54(103)80-35(19-47(70)94)57(106)83-37(20-48(71)95)65(114)89-14-4-7-45(89)64(113)82-36(21-50(97)98)58(107)79-33(17-29-8-10-30(92)11-9-29)55(104)86-40(52(72)101)25-117-119-28-43-62(111)85-39(24-91)59(108)84-38(22-51(99)100)66(115)90-15-3-6-44(90)63(112)78-31(5-2-13-75-67(73)74)53(102)87-42(61(110)81-34(18-46(69)93)56(105)77-32)27-120-118-26-41(60(109)88-43)76-49(96)23-68/h8-11,31-45,91-92H,2-7,12-28,68H2,1H3,(H2,69,93)(H2,70,94)(H2,71,95)(H2,72,101)(H,76,96)(H,77,105)(H,78,112)(H,79,107)(H,80,103)(H,81,110)(H,82,113)(H,83,106)(H,84,108)(H,85,111)(H,86,104)(H,87,102)(H,88,109)(H,97,98)(H,99,100)(H4,73,74,75)/t31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1

Standard InChI Key:  VPUSWPNPKSMZNT-HVKKXNSXSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1787.00

Molecular Weight (Monoisotopic): 1785.5786

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. Ho TNT, Lee HS, Swaminathan S, Goodwin L, Rai N, Ushay B, Lewis RJ, Rosengren KJ, Conibear AC..  (2021)  Posttranslational modifications of α-conotoxins: sulfotyrosine and C-terminal amidation stabilise structures and increase acetylcholine receptor binding.,  12  (9.0): [PMID:34671739] [10.1039/D1MD00182E]

Source

Source(1):

• Scientific Literature