ID: ALA4740566

Max Phase: Preclinical

Molecular Formula: C71H110N24O23S4

Molecular Weight: 1796.07

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](N)CS)C(=O)N[C@@H](CS)C(N)=O

Standard InChI:  InChI=1S/C71H110N24O23S4/c1-3-33(2)54(67(116)90-46(29-120)55(73)104)93-59(108)40(16-17-51(98)99)84-66(115)50-11-6-20-94(50)68(117)43(23-35-26-78-32-81-35)87-61(110)42(24-52(100)101)86-60(109)41(22-34-12-14-36(97)15-13-34)85-57(106)38(8-4-18-79-70(74)75)82-63(112)48(31-122)92-58(107)39(9-5-19-80-71(76)77)83-65(114)49-10-7-21-95(49)69(118)44(25-53(102)103)88-62(111)45(27-96)89-64(113)47(30-121)91-56(105)37(72)28-119/h12-15,26,32-33,37-50,54,96-97,119-122H,3-11,16-25,27-31,72H2,1-2H3,(H2,73,104)(H,78,81)(H,82,112)(H,83,114)(H,84,115)(H,85,106)(H,86,109)(H,87,110)(H,88,111)(H,89,113)(H,90,116)(H,91,105)(H,92,107)(H,93,108)(H,98,99)(H,100,101)(H,102,103)(H4,74,75,79)(H4,76,77,80)/t33-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,54-/m0/s1

Standard InChI Key:  RJOBXTDLIMOTCT-MYHPUIHXSA-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: 1796.07

Molecular Weight (Monoisotopic): 1794.7058

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