ID: ALA5285300

Max Phase: Preclinical

Molecular Formula: C83H114N18O24

Molecular Weight: 1747.93

Representations

Canonical SMILES:  CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)[C@@H](C)O

Standard InChI:  InChI=1S/C83H114N18O24/c1-41(2)33-57(74(117)97-62(38-66(111)112)78(121)95-60(36-48-22-26-51(106)27-23-48)79(122)100-67(42(3)4)70(84)113)93-76(119)58(35-47-20-24-50(105)25-21-47)94-73(116)56(29-31-65(109)110)91-72(115)55(28-30-64(107)108)92-77(120)61(37-49-39-88-53-18-13-12-17-52(49)53)96-80(123)63(40-102)99-71(114)54(19-14-32-87-83(85)86)90-75(118)59(34-46-15-10-9-11-16-46)98-81(124)68(43(5)6)101-82(125)69(44(7)103)89-45(8)104/h9-13,15-18,20-27,39,41-44,54-63,67-69,88,102-103,105-106H,14,19,28-38,40H2,1-8H3,(H2,84,113)(H,89,104)(H,90,118)(H,91,115)(H,92,120)(H,93,119)(H,94,116)(H,95,121)(H,96,123)(H,97,117)(H,98,124)(H,99,114)(H,100,122)(H,101,125)(H,107,108)(H,109,110)(H,111,112)(H4,85,86,87)/t44-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,67+,68+,69+/m1/s1

Standard InChI Key:  OQUZMKYYSPXIME-IEYAUNPSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1747.93

Molecular Weight (Monoisotopic): 1746.8253

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. Ahamad S, Bhat SA..  (2022)  Recent Update on the Development of PCSK9 Inhibitors for Hypercholesterolemia Treatment.,  65  (23.0): [PMID:36446632] [10.1021/acs.jmedchem.2c01290]

Source

Source(1):

• Scientific Literature