ID: ALA5278470

Max Phase: Preclinical

Molecular Formula: C73H118N20O13

Molecular Weight: 1483.87

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1(N)CCC(c2ccccc2)CC1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O

Standard InChI:  InChI=1S/C73H118N20O13/c1-9-44(8)60(68(103)84-40-59(95)85-53(34-41(2)3)63(98)89-55(36-43(6)7)65(100)88-52(69(104)105)26-19-33-82-72(78)79)93-62(97)51(25-16-18-32-81-71(76)77)86-61(96)50(24-15-17-31-74)87-64(99)54(35-42(4)5)90-67(102)57(38-58(75)94)91-66(101)56(37-47-39-83-49-23-14-13-22-48(47)49)92-70(106)73(80)29-27-46(28-30-73)45-20-11-10-12-21-45/h10-14,20-23,39,41-44,46,50-57,60,83H,9,15-19,24-38,40,74,80H2,1-8H3,(H2,75,94)(H,84,103)(H,85,95)(H,86,96)(H,87,99)(H,88,100)(H,89,98)(H,90,102)(H,91,101)(H,92,106)(H,93,97)(H,104,105)(H4,76,77,81)(H4,78,79,82)/t44-,46?,50-,51-,52-,53-,54-,55-,56-,57-,60-,73?/m0/s1

Standard InChI Key:  GNPNHJBMXRSFCP-LQPPUZIUSA-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: 1483.87

Molecular Weight (Monoisotopic): 1482.9187

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