ID: ALA4753461

Max Phase: Preclinical

Molecular Formula: C63H92N22O22S4

Molecular Weight: 1637.83

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)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/C63H92N22O22S4/c1-27(2)48-61(105)76-34(16-47(91)92)53(97)77-35(13-30-18-67-25-69-30)62(106)85-12-6-8-43(85)60(104)74-32(9-10-46(89)90)52(96)71-28(3)50(94)80-38(49(66)93)21-108-110-24-41-58(102)79-37(20-86)55(99)78-36(14-31-19-68-26-70-31)63(107)84-11-5-7-42(84)59(103)72-29(4)51(95)81-40(57(101)75-33(15-44(65)87)54(98)83-48)23-111-109-22-39(56(100)82-41)73-45(88)17-64/h18-19,25-29,32-43,48,86H,5-17,20-24,64H2,1-4H3,(H2,65,87)(H2,66,93)(H,67,69)(H,68,70)(H,71,96)(H,72,103)(H,73,88)(H,74,104)(H,75,101)(H,76,105)(H,77,97)(H,78,99)(H,79,102)(H,80,94)(H,81,95)(H,82,100)(H,83,98)(H,89,90)(H,91,92)/t28-,29-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,48-/m0/s1

Standard InChI Key:  LAYZTDRTQXNQQB-HWNMGPOWSA-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: 1637.83

Molecular Weight (Monoisotopic): 1636.5639

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