ID: ALA2402973

Max Phase: Preclinical

Molecular Formula: C70H107N27O22S2Se2

Molecular Weight: 1900.85

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC2C[Se][Se]CC(NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C1=O

Standard InChI:  InChI=1S/C70H107N27O22S2Se2/c1-4-5-16-97-23-52(102)84-40(17-34-21-81-37-11-7-6-10-36(34)37)59(110)83-33(3)56(107)85-38(12-8-14-79-69(74)75)57(108)89-43(20-53(103)104)62(113)87-41(18-35-22-78-31-82-35)60(111)90-44(24-98)63(114)86-39(13-9-15-80-70(76)77)58(109)96-50-30-123-122-29-49(95-55(106)32(2)71)66(117)88-42(19-51(72)101)61(112)94-48(28-121-120-27-47(54(73)105)93-67(50)118)65(116)91-45(25-99)64(115)92-46(26-100)68(97)119/h6-7,10-11,21-22,31-33,38-50,81,98-100H,4-5,8-9,12-20,23-30,71H2,1-3H3,(H2,72,101)(H2,73,105)(H,78,82)(H,83,110)(H,84,102)(H,85,107)(H,86,114)(H,87,113)(H,88,117)(H,89,108)(H,90,111)(H,91,116)(H,92,115)(H,93,118)(H,94,112)(H,95,106)(H,96,109)(H,103,104)(H4,74,75,79)(H4,76,77,80)/t32-,33-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49?,50?/m0/s1

Standard InChI Key:  YRWJHCVYWLQKNQ-STHUSHROSA-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: 1900.85

Molecular Weight (Monoisotopic): 1901.5856

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