ID: ALA4756657

Max Phase: Preclinical

Molecular Formula: C71H107N23O25S4

Molecular Weight: 1811.04

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](CC(N)=O)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/C71H107N23O25S4/c1-3-32(2)55(68(117)89-44(27-120)56(74)105)92-58(107)37(14-15-52(99)100)82-67(116)49-9-5-17-93(49)69(118)41(20-34-25-77-31-79-34)86-61(110)40(22-53(101)102)85-59(108)38(19-33-10-12-35(96)13-11-33)83-60(109)39(21-50(73)97)84-64(113)46(29-122)90-57(106)36(7-4-16-78-71(75)76)81-66(115)48-8-6-18-94(48)70(119)42(23-54(103)104)87-62(111)43(26-95)88-65(114)47(30-123)91-63(112)45(28-121)80-51(98)24-72/h10-13,25,31-32,36-49,55,95-96,120-123H,3-9,14-24,26-30,72H2,1-2H3,(H2,73,97)(H2,74,105)(H,77,79)(H,80,98)(H,81,115)(H,82,116)(H,83,109)(H,84,113)(H,85,108)(H,86,110)(H,87,111)(H,88,114)(H,89,117)(H,90,106)(H,91,112)(H,92,107)(H,99,100)(H,101,102)(H,103,104)(H4,75,76,78)/t32-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,55-/m0/s1

Standard InChI Key:  FIQKPIGOFVCVTG-PIJHVLQJSA-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: 1811.04

Molecular Weight (Monoisotopic): 1809.6691

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