ID: ALA5206084

Max Phase: Preclinical

Molecular Formula: C65H92N22O28S5

Molecular Weight: 1789.91

Representations

Canonical SMILES:  C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CNC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(OS(=O)(=O)O)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=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](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2

Standard InChI:  InChI=1S/C65H92N22O28S5/c1-27-51(96)73-28(2)52(97)78-35(15-46(68)90)57(102)80-36(16-47(69)91)56(101)77-33(10-11-45(67)89)54(99)81-37(17-50(94)95)58(103)79-34(13-30-6-8-32(9-7-30)115-120(112,113)114)55(100)86-43(65(110)111)25-119-118-24-42-62(107)83-39(21-88)59(104)82-38(14-31-19-70-26-72-31)64(109)87-12-4-5-44(87)63(108)75-29(3)53(98)84-41(60(105)74-27)23-117-116-22-40(61(106)85-42)76-49(93)20-71-48(92)18-66/h6-9,19,26-29,33-44,88H,4-5,10-18,20-25,66H2,1-3H3,(H2,67,89)(H2,68,90)(H2,69,91)(H,70,72)(H,71,92)(H,73,96)(H,74,105)(H,75,108)(H,76,93)(H,77,101)(H,78,97)(H,79,103)(H,80,102)(H,81,99)(H,82,104)(H,83,107)(H,84,98)(H,85,106)(H,86,100)(H,94,95)(H,110,111)(H,112,113,114)/t27-,28-,29-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1

Standard InChI Key:  MPFJFOUVNFZUOV-AOALLVCUSA-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: 1789.91

Molecular Weight (Monoisotopic): 1788.5055

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