ID: ALA4787614

Max Phase: Preclinical

Molecular Formula: C73H113N25O24S4

Molecular Weight: 1853.13

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CS)C(N)=O

Standard InChI:  InChI=1S/C73H113N25O24S4/c1-3-34(2)56(69(120)93-46(29-123)57(75)108)96-60(111)40(16-17-53(102)103)87-68(119)51-11-6-20-97(51)70(121)43(23-36-27-80-33-83-36)90-62(113)42(24-54(104)105)89-61(112)41(22-35-12-14-37(100)15-13-35)88-58(109)38(8-4-18-81-72(76)77)85-65(116)48(31-125)94-59(110)39(9-5-19-82-73(78)79)86-67(118)50-10-7-21-98(50)71(122)44(25-55(106)107)91-63(114)45(28-99)92-66(117)49(32-126)95-64(115)47(30-124)84-52(101)26-74/h12-15,27,33-34,38-51,56,99-100,123-126H,3-11,16-26,28-32,74H2,1-2H3,(H2,75,108)(H,80,83)(H,84,101)(H,85,116)(H,86,118)(H,87,119)(H,88,109)(H,89,112)(H,90,113)(H,91,114)(H,92,117)(H,93,120)(H,94,110)(H,95,115)(H,96,111)(H,102,103)(H,104,105)(H,106,107)(H4,76,77,81)(H4,78,79,82)/t34-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,56-/m0/s1

Standard InChI Key:  CPIMXZAMIJJWLD-VMOUUHTRSA-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: 1853.13

Molecular Weight (Monoisotopic): 1851.7273

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. Cai F,Xu N,Liu Z,Ding R,Yu S,Dong M,Wang S,Shen J,Tae HS,Adams DJ,Zhang X,Dai Q.  (2018)  Targeting of N-Type Calcium Channels via GABA-Receptor Activation by α-Conotoxin Vc1.1 Variants Displaying Improved Analgesic Activity.,  61  (22): [PMID:30358401] [10.1021/acs.jmedchem.8b01343]

Source

Source(1):

• Scientific Literature