ID: ALA4778777

Max Phase: Preclinical

Molecular Formula: C65H98N22O20S4

Molecular Weight: 1635.90

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](C)NC(=O)[C@H](C(C)C)NC(=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)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/C65H98N22O20S4/c1-7-30(4)50-63(105)81-40(51(68)93)23-108-110-26-43-59(101)80-39(22-88)56(98)79-38(17-34-21-70-28-72-34)65(107)86-14-8-10-44(86)60(102)73-31(5)53(95)82-42(25-111-109-24-41(57(99)83-43)75-47(90)19-66)58(100)77-36(18-46(67)89)55(97)84-49(29(2)3)62(104)74-32(6)52(94)78-37(16-33-20-69-27-71-33)64(106)87-15-9-11-45(87)61(103)76-35(54(96)85-50)12-13-48(91)92/h20-21,27-32,35-45,49-50,88H,7-19,22-26,66H2,1-6H3,(H2,67,89)(H2,68,93)(H,69,71)(H,70,72)(H,73,102)(H,74,104)(H,75,90)(H,76,103)(H,77,100)(H,78,94)(H,79,98)(H,80,101)(H,81,105)(H,82,95)(H,83,99)(H,84,97)(H,85,96)(H,91,92)/t30-,31-,32-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,49-,50-/m0/s1

Standard InChI Key:  ROFHLBPXSXAITA-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: 1635.90

Molecular Weight (Monoisotopic): 1634.6211

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