ID: ALA5278292

Max Phase: Preclinical

Molecular Formula: C85H110N14O18S

Molecular Weight: 1647.96

Representations

Canonical SMILES:  CCNC(=O)[C@@H]1CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N1

Standard InChI:  InChI=1S/C85H110N14O18S/c1-11-86-75(107)65-46-118-47-68(102)88-62(43-54-23-15-12-16-24-54)77(109)93-70(48(2)3)85(117)99-42-22-30-67(99)79(111)94-72(53(8)101)81(113)95-71(52(7)100)80(112)91-64(45-56-33-37-60(38-34-56)58-27-19-14-20-28-58)84(116)97(10)51(6)74(106)90-63(44-55-31-35-59(36-32-55)57-25-17-13-18-26-57)83(115)96(9)50(5)73(105)89-61(39-40-69(103)104)76(108)87-49(4)82(114)98-41-21-29-66(98)78(110)92-65/h12-20,23-28,31-38,48-53,61-67,70-72,100-101H,11,21-22,29-30,39-47H2,1-10H3,(H,86,107)(H,87,108)(H,88,102)(H,89,105)(H,90,106)(H,91,112)(H,92,110)(H,93,109)(H,94,111)(H,95,113)(H,103,104)/t49-,50-,51-,52+,53+,61-,62-,63-,64-,65-,66-,67-,70-,71-,72-/m0/s1

Standard InChI Key:  KKTRCZWTWYYSCY-YMQACAQUSA-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: 1647.96

Molecular Weight (Monoisotopic): 1646.7843

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