ID: ALA2402972

Max Phase: Preclinical

Molecular Formula: C70H105N27O22S6

Molecular Weight: 1869.18

Molecule Type: Protein

Representations

Canonical SMILES:  CCCCN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]2CSSC[C@H](N)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC2=O)C(=O)N[C@H](C(N)=O)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C1=O

Standard InChI:  InChI=1S/C70H105N27O22S6/c1-2-3-14-97-21-52(102)83-39(15-32-19-81-36-9-5-4-8-34(32)36)58(109)95-48-28-122-120-25-35(71)55(106)93-47-27-124-125-30-50(67(118)92-46(54(73)105)26-121-123-29-49(96-60(111)41(17-51(72)101)87-65(47)116)66(117)90-44(23-99)63(114)91-45(24-100)68(97)119)94-57(108)38(11-7-13-80-70(76)77)84-62(113)43(22-98)89-59(110)40(16-33-20-78-31-82-33)86-61(112)42(18-53(103)104)88-56(107)37(85-64(48)115)10-6-12-79-69(74)75/h4-5,8-9,19-20,31,35,37-50,81,98-100H,2-3,6-7,10-18,21-30,71H2,1H3,(H2,72,101)(H2,73,105)(H,78,82)(H,83,102)(H,84,113)(H,85,115)(H,86,112)(H,87,116)(H,88,107)(H,89,110)(H,90,117)(H,91,114)(H,92,118)(H,93,106)(H,94,108)(H,95,109)(H,96,111)(H,103,104)(H4,74,75,79)(H4,76,77,80)/t35-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1

Standard InChI Key:  ANPHDXUSCJZXCF-ROCSKNJQSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1869.18

Molecular Weight (Monoisotopic): 1867.6252

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