ID: ALA2402971

Max Phase: Preclinical

Molecular Formula: C67H101N27O22S2Se2

Molecular Weight: 1858.77

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H](N)C(=O)NC1C[Se][Se]CC2NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@@H](C(N)=O)NC2=O)NC(=O)[C@H](CC(N)=O)NC1=O

Standard InChI:  InChI=1S/C67H101N27O22S2Se2/c1-29(68)52(103)92-46-26-119-120-27-47-64(115)90-44(51(70)102)24-117-118-25-45(91-58(109)39(16-48(69)98)85-63(46)114)62(113)88-42(22-96)61(112)89-43(23-97)65(116)94(3)20-49(99)81-37(14-31-18-78-34-9-5-4-8-33(31)34)56(107)80-30(2)53(104)82-35(10-6-12-76-66(71)72)54(105)86-40(17-50(100)101)59(110)84-38(15-32-19-75-28-79-32)57(108)87-41(21-95)60(111)83-36(55(106)93-47)11-7-13-77-67(73)74/h4-5,8-9,18-19,28-30,35-47,78,95-97H,6-7,10-17,20-27,68H2,1-3H3,(H2,69,98)(H2,70,102)(H,75,79)(H,80,107)(H,81,99)(H,82,104)(H,83,111)(H,84,110)(H,85,114)(H,86,105)(H,87,108)(H,88,113)(H,89,112)(H,90,115)(H,91,109)(H,92,103)(H,93,106)(H,100,101)(H4,71,72,76)(H4,73,74,77)/t29-,30-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46?,47?/m0/s1

Standard InChI Key:  HVQZRKZYDQGZFA-CSEGTXKHSA-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: 1858.77

Molecular Weight (Monoisotopic): 1859.5386

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. Walewska A, Han TS, Zhang MM, Yoshikami D, Bulaj G, Rolka K..  (2013)  Expanding chemical diversity of conotoxins: peptoid-peptide chimeras of the sodium channel blocker μ-KIIIA and its selenopeptide analogues.,  65  [PMID:23707919] [10.1016/j.ejmech.2013.04.041]

Source

Source(1):

• Scientific Literature