ID: ALA4785622

Max Phase: Preclinical

Molecular Formula: C64H95N21O21S4

Molecular Weight: 1622.86

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)CNC(=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/C64H95N21O21S4/c1-6-30(4)50-62(104)79-39(51(66)93)23-107-110-26-42-58(100)78-38(22-86)56(98)77-37(16-33-20-68-28-71-33)64(106)84-13-7-9-43(84)59(101)72-31(5)52(94)80-40(24-108-109-25-41(57(99)81-42)73-45(87)18-65)53(95)69-21-46(88)82-49(29(2)3)61(103)75-35(17-48(91)92)55(97)76-36(15-32-19-67-27-70-32)63(105)85-14-8-10-44(85)60(102)74-34(54(96)83-50)11-12-47(89)90/h19-20,27-31,34-44,49-50,86H,6-18,21-26,65H2,1-5H3,(H2,66,93)(H,67,70)(H,68,71)(H,69,95)(H,72,101)(H,73,87)(H,74,102)(H,75,103)(H,76,97)(H,77,98)(H,78,100)(H,79,104)(H,80,94)(H,81,99)(H,82,88)(H,83,96)(H,89,90)(H,91,92)/t30-,31-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,49-,50-/m0/s1

Standard InChI Key:  RJJNWILFDKHGKQ-BZLNZXHJSA-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: 1622.86

Molecular Weight (Monoisotopic): 1621.5894

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