ID: ALA4745449

Max Phase: Preclinical

Molecular Formula: C72H113N25O23S4

Molecular Weight: 1825.12

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](CO)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/C72H113N25O23S4/c1-3-34(2)55(68(118)92-46(29-121)56(74)106)95-59(109)40(16-17-53(102)103)86-67(117)51-11-6-20-96(51)69(119)42(23-36-26-79-33-82-36)88-61(111)44(27-98)90-60(110)41(22-35-12-14-37(100)15-13-35)87-57(107)38(8-4-18-80-71(75)76)84-64(114)48(31-123)93-58(108)39(9-5-19-81-72(77)78)85-66(116)50-10-7-21-97(50)70(120)43(24-54(104)105)89-62(112)45(28-99)91-65(115)49(32-124)94-63(113)47(30-122)83-52(101)25-73/h12-15,26,33-34,38-51,55,98-100,121-124H,3-11,16-25,27-32,73H2,1-2H3,(H2,74,106)(H,79,82)(H,83,101)(H,84,114)(H,85,116)(H,86,117)(H,87,107)(H,88,111)(H,89,112)(H,90,110)(H,91,115)(H,92,118)(H,93,108)(H,94,113)(H,95,109)(H,102,103)(H,104,105)(H4,75,76,80)(H4,77,78,81)/t34-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,55-/m0/s1

Standard InChI Key:  CFTHWIIIZOVWJE-YUKGDWDQSA-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: 1825.12

Molecular Weight (Monoisotopic): 1823.7324

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