ID: ALA4794023

Max Phase: Preclinical

Molecular Formula: C79H99F2N15O18S2

Molecular Weight: 1648.88

Molecule Type: Unknown

Representations

Canonical SMILES:  COCCOCCOCCOCCC(=O)NCCCC[C@@H]1NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC1=O

Standard InChI:  InChI=1S/C79H99F2N15O18S2/c1-79-20-6-22-96(79)77(109)65(32-47-10-14-55(97)15-11-47)94-75(107)63(37-54-41-83-46-88-54)92-76(108)64(38-70(101)102)93-74(106)62(34-51-40-86-59-17-13-53(81)36-57(51)59)91-73(105)61(33-50-39-85-58-16-12-52(80)35-56(50)58)90-69(100)42-87-72(104)60(9-3-4-21-84-67(98)18-23-112-26-27-114-29-28-113-25-24-111-2)89-68(99)19-30-115-43-48-7-5-8-49(31-48)44-116-45-66(71(82)103)95-78(79)110/h5,7-8,10-17,31,35-36,39-41,46,60-66,85-86,97H,3-4,6,9,18-30,32-34,37-38,42-45H2,1-2H3,(H2,82,103)(H,83,88)(H,84,98)(H,87,104)(H,89,99)(H,90,100)(H,91,105)(H,92,108)(H,93,106)(H,94,107)(H,95,110)(H,101,102)/t60-,61-,62-,63-,64-,65-,66-,79-/m0/s1

Standard InChI Key:  WBHDYRHQHHLKQI-VHEYPDKNSA-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: 1648.88

Molecular Weight (Monoisotopic): 1647.6702

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. Alleyne C,Amin RP,Bhatt B,Bianchi E,Blain JC,Boyer N,Branca D,Embrey MW,Ha SN,Jette K,Johns DG,Kerekes AD,Koeplinger KA,LaPlaca D,Li N,Murphy B,Orth P,Ricardo A,Salowe S,Seyb K,Shahripour A,Stringer JR,Sun Y,Tracy R,Wu C,Xiong Y,Youm H,Zokian HJ,Tucker TJ.  (2020)  Series of Novel and Highly Potent Cyclic Peptide PCSK9 Inhibitors Derived from an mRNA Display Screen and Optimized via Structure-Based Design.,  63  (22): [PMID:33170686] [10.1021/acs.jmedchem.0c01084]

Source

Source(1):

• Scientific Literature