ID: ALA4752161

Max Phase: Preclinical

Molecular Formula: C68H103N21O21S4

Molecular Weight: 1678.97

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](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2

Standard InChI:  InChI=1S/C68H103N21O21S4/c1-8-32(5)52-65(107)82-42(54(70)96)25-111-113-27-44-60(102)81-41(24-90)58(100)80-40(19-36-23-72-30-74-36)68(110)88-16-10-12-46(88)62(104)75-34(7)55(97)83-45(28-114-112-26-43(59(101)84-44)76-48(91)21-69)61(103)87-53(33(6)9-2)66(108)85-51(31(3)4)64(106)78-38(20-50(94)95)57(99)79-39(18-35-22-71-29-73-35)67(109)89-17-11-13-47(89)63(105)77-37(56(98)86-52)14-15-49(92)93/h22-23,29-34,37-47,51-53,90H,8-21,24-28,69H2,1-7H3,(H2,70,96)(H,71,73)(H,72,74)(H,75,104)(H,76,91)(H,77,105)(H,78,106)(H,79,99)(H,80,100)(H,81,102)(H,82,107)(H,83,97)(H,84,101)(H,85,108)(H,86,98)(H,87,103)(H,92,93)(H,94,95)/t32-,33-,34-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,51-,52-,53-/m0/s1

Standard InChI Key:  VGGAXBRKVLMSTK-ZJBFPLRRSA-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: 1678.97

Molecular Weight (Monoisotopic): 1677.6520

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. Zhu X,Pan S,Xu M,Zhang L,Yu J,Yu J,Wu Y,Fan Y,Li H,Kasheverov IE,Kudryavtsev DS,Tsetlin VI,Xue Y,Zhangsun D,Wang X,Luo S.  (2020)  High Selectivity of an α-Conotoxin LvIA Analogue for α3β2 Nicotinic Acetylcholine Receptors Is Mediated by β2 Functionally Important Residues.,  63  (22): [PMID:33196189] [10.1021/acs.jmedchem.0c00975]

Source

Source(1):

• Scientific Literature