ID: ALA4764039

Max Phase: Preclinical

Molecular Formula: C67H100N22O22S4

Molecular Weight: 1693.94

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](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)N)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/C67H100N22O22S4/c1-7-30(4)51-65(109)82-41(52(70)96)23-112-113-26-44-60(104)81-40(22-90)58(102)80-39(17-34-21-72-28-74-34)67(111)88-14-8-10-45(88)62(106)75-32(6)54(98)84-43(25-115-114-24-42(61(105)85-44)83-53(97)31(5)68)59(103)77-36(18-47(69)91)57(101)86-50(29(2)3)64(108)78-37(19-49(94)95)56(100)79-38(16-33-20-71-27-73-33)66(110)89-15-9-11-46(89)63(107)76-35(55(99)87-51)12-13-48(92)93/h20-21,27-32,35-46,50-51,90H,7-19,22-26,68H2,1-6H3,(H2,69,91)(H2,70,96)(H,71,73)(H,72,74)(H,75,106)(H,76,107)(H,77,103)(H,78,108)(H,79,100)(H,80,102)(H,81,104)(H,82,109)(H,83,97)(H,84,98)(H,85,105)(H,86,101)(H,87,99)(H,92,93)(H,94,95)/t30-,31-,32-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,50-,51-/m0/s1

Standard InChI Key:  YKOSBWOAHYQFEW-WCOQKHTOSA-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: 1693.94

Molecular Weight (Monoisotopic): 1692.6265

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