ID: ALA2402970

Max Phase: Preclinical

Molecular Formula: C67H99N27O22S6

Molecular Weight: 1827.10

Molecule Type: Protein

Representations

Canonical SMILES:  CN1CC(=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/C67H99N27O22S6/c1-94-18-49(99)80-36(12-29-16-78-33-7-3-2-6-31(29)33)55(106)92-45-25-119-117-22-32(68)52(103)90-44-24-121-122-27-47(64(115)89-43(51(70)102)23-118-120-26-46(93-57(108)38(14-48(69)98)84-62(44)113)63(114)87-41(20-96)60(111)88-42(21-97)65(94)116)91-54(105)35(9-5-11-77-67(73)74)81-59(110)40(19-95)86-56(107)37(13-30-17-75-28-79-30)83-58(109)39(15-50(100)101)85-53(104)34(82-61(45)112)8-4-10-76-66(71)72/h2-3,6-7,16-17,28,32,34-47,78,95-97H,4-5,8-15,18-27,68H2,1H3,(H2,69,98)(H2,70,102)(H,75,79)(H,80,99)(H,81,110)(H,82,112)(H,83,109)(H,84,113)(H,85,104)(H,86,107)(H,87,114)(H,88,111)(H,89,115)(H,90,103)(H,91,105)(H,92,106)(H,93,108)(H,100,101)(H4,71,72,76)(H4,73,74,77)/t32-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1

Standard InChI Key:  UHNAQIZIYJGUBC-DUUGLLGNSA-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: 1827.10

Molecular Weight (Monoisotopic): 1825.5782

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