ID: ALA5271747

Max Phase: Preclinical

Molecular Formula: C85H112N18O20S

Molecular Weight: 1738.00

Representations

Canonical SMILES:  CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O

Standard InChI:  InChI=1S/C85H112N18O20S/c1-46(2)69-79(118)96-63(43-104)77(116)99-71(50(6)106)81(120)100-70(49(5)105)80(119)95-62(40-53-30-34-57(35-31-53)55-24-16-11-17-25-55)83(122)102(8)48(4)73(112)94-61(39-52-28-32-56(33-29-52)54-22-14-10-15-23-54)82(121)101(7)47(3)72(111)93-60(41-68(109)110)75(114)92-58(26-18-36-89-85(87)88)84(123)103-37-19-27-65(103)78(117)97-64(74(113)90-42-66(86)107)44-124-45-67(108)91-59(76(115)98-69)38-51-20-12-9-13-21-51/h9-17,20-25,28-35,46-50,58-65,69-71,104-106H,18-19,26-27,36-45H2,1-8H3,(H2,86,107)(H,90,113)(H,91,108)(H,92,114)(H,93,111)(H,94,112)(H,95,119)(H,96,118)(H,97,117)(H,98,115)(H,99,116)(H,100,120)(H,109,110)(H4,87,88,89)/t47-,48-,49+,50+,58-,59-,60-,61-,62-,63-,64-,65-,69-,70-,71-/m0/s1

Standard InChI Key:  ADEPANXBNCLRIC-SYOLZFPKSA-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: 1738.00

Molecular Weight (Monoisotopic): 1736.8021

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