ID: ALA4797154

Max Phase: Preclinical

Molecular Formula: C65H97N21O21S4

Molecular Weight: 1636.89

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)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/C65H97N21O21S4/c1-7-30(4)50-63(105)80-40(51(67)93)23-108-110-26-43-59(101)79-39(22-87)56(98)78-38(17-34-21-69-28-71-34)65(107)85-14-8-10-44(85)60(102)73-31(5)52(94)81-42(25-111-109-24-41(58(100)82-43)74-46(88)19-66)57(99)72-32(6)53(95)83-49(29(2)3)62(104)76-36(18-48(91)92)55(97)77-37(16-33-20-68-27-70-33)64(106)86-15-9-11-45(86)61(103)75-35(54(96)84-50)12-13-47(89)90/h20-21,27-32,35-45,49-50,87H,7-19,22-26,66H2,1-6H3,(H2,67,93)(H,68,70)(H,69,71)(H,72,99)(H,73,102)(H,74,88)(H,75,103)(H,76,104)(H,77,97)(H,78,98)(H,79,101)(H,80,105)(H,81,94)(H,82,100)(H,83,95)(H,84,96)(H,89,90)(H,91,92)/t30-,31-,32-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,49-,50-/m0/s1

Standard InChI Key:  HUZCDRPMUZPBPS-GICDRNJKSA-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: 1636.89

Molecular Weight (Monoisotopic): 1635.6051

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