ID: ALA4562161

Max Phase: Preclinical

Molecular Formula: C100H170N38O32S6

Molecular Weight: 2609.10

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N3)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC2=O)C(=O)N1)C(N)=O

Standard InChI:  InChI=1S/C100H170N38O32S6/c1-46(76(108)149)118-87(160)62-40-171-172-41-63-88(161)122-52(15-3-7-25-101)80(153)128-61(36-74(147)148)85(158)121-55(19-12-30-116-99(111)112)79(152)123-57(21-23-71(106)143)84(157)131-64-42-173-175-44-66(132-86(159)60(35-73(145)146)127-77(150)51(105)14-11-29-115-98(109)110)91(164)134-67(92(165)135-75(47(2)139)97(170)138-39-50(142)34-70(138)96(169)137-38-49(141)33-69(137)94(167)124-54(17-5-9-27-103)78(151)119-53(81(154)129-63)16-4-8-26-102)45-176-174-43-65(90(163)133-62)130-82(155)56(20-13-31-117-100(113)114)120-83(156)58(22-24-72(107)144)125-93(166)68-32-48(140)37-136(68)95(168)59(126-89(64)162)18-6-10-28-104/h46-70,75,139-142H,3-45,101-105H2,1-2H3,(H2,106,143)(H2,107,144)(H2,108,149)(H,118,160)(H,119,151)(H,120,156)(H,121,158)(H,122,161)(H,123,152)(H,124,167)(H,125,166)(H,126,162)(H,127,150)(H,128,153)(H,129,154)(H,130,155)(H,131,157)(H,132,159)(H,133,163)(H,134,164)(H,135,165)(H,145,146)(H,147,148)(H4,109,110,115)(H4,111,112,116)(H4,113,114,117)/t46-,47+,48+,49+,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,75-/m0/s1

Standard InChI Key:  JXBJHMUQZOSJPJ-HTVVLJMASA-N

Molecule Features

Natural Product: Yes

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: 2609.10

Molecular Weight (Monoisotopic): 2607.1168

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. 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