ID: ALA4856595

Max Phase: Preclinical

Molecular Formula: C71H103N23O25S4

Molecular Weight: 1807.01

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2

Standard InChI:  InChI=1S/C71H103N23O25S4/c1-3-32(2)55-68(117)89-44(56(74)105)27-120-121-28-45(80-51(98)24-72)63(112)91-47-30-123-122-29-46(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(47)114)64(113)84-39(21-50(73)97)60(109)83-38(19-33-10-12-35(96)13-11-33)59(108)85-40(22-53(101)102)61(110)86-41(20-34-25-77-31-79-34)69(118)93-17-5-9-49(93)67(116)82-37(58(107)92-55)14-15-52(99)100/h10-13,25,31-32,36-49,55,95-96H,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:  QLIIRQZTJJMJDY-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: 1807.01

Molecular Weight (Monoisotopic): 1805.6378

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. Belgi A, Burnley JV, MacRaild CA, Chhabra S, Elnahriry KA, Robinson SD, Gooding SG, Tae HS, Bartels P, Sadeghi M, Zhao FY, Wei H, Spanswick D, Adams DJ, Norton RS, Robinson AJ..  (2021)  Alkyne-Bridged α-Conotoxin Vc1.1 Potently Reverses Mechanical Allodynia in Neuropathic Pain Models.,  64  (6.0): [PMID:33724033] [10.1021/acs.jmedchem.0c02151]

Source

Source(1):

• Scientific Literature