ID: ALA2402969

Max Phase: Preclinical

Molecular Formula: C70H106N28O22S6

Molecular Weight: 1884.19

Molecule Type: Protein

Representations

Canonical SMILES:  N=C(N)NCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](N)C(=O)N[C@H]3CSSC[C@H](NC1=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)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2

Standard InChI:  InChI=1S/C70H106N28O22S6/c71-12-4-3-9-36-55(107)87-39(15-31-19-82-35-8-2-1-7-33(31)35)58(110)97-48-27-123-121-24-34(72)54(106)95-47-26-125-126-29-50(68(120)94-46(53(74)105)25-122-124-28-49(98-60(112)41(17-51(73)102)89-66(47)118)67(119)93-45(23-101)64(116)92-44(22-100)63(115)84-36)96-57(109)38(11-6-14-81-70(77)78)85-62(114)43(21-99)91-59(111)40(16-32-20-79-30-83-32)88-61(113)42(18-52(103)104)90-56(108)37(86-65(48)117)10-5-13-80-69(75)76/h1-2,7-8,19-20,30,34,36-50,82,99-101H,3-6,9-18,21-29,71-72H2,(H2,73,102)(H2,74,105)(H,79,83)(H,84,115)(H,85,114)(H,86,117)(H,87,107)(H,88,113)(H,89,118)(H,90,108)(H,91,111)(H,92,116)(H,93,119)(H,94,120)(H,95,106)(H,96,109)(H,97,110)(H,98,112)(H,103,104)(H4,75,76,80)(H4,77,78,81)/t34-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1

Standard InChI Key:  PRXVBAUMWHTDJW-FMSJUDGMSA-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: 1884.19

Molecular Weight (Monoisotopic): 1882.6361

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]

2. Xu P, Kaas Q, Wu Y, Zhu X, Li X, Harvey PJ, Zhangsun D, Craik DJ, Luo S..  (2020)  Structure and Activity Studies of Disulfide-Deficient Analogues of αO-Conotoxin GeXIVA.,  63  (4): [PMID:31986036] [10.1021/acs.jmedchem.9b01409]

Source

Source(1):

• Scientific Literature