ID: ALA5278854

Max Phase: Preclinical

Molecular Formula: C55H86N16O17

Molecular Weight: 1243.39

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O

Standard InChI:  InChI=1S/C55H86N16O17/c1-28(2)19-33(57)45(78)65-36(21-30-12-14-32(73)15-13-30)48(81)68-39(20-29(3)4)53(86)71-18-8-11-42(71)52(85)64-34(9-5-6-16-56)46(79)66-37(22-31-25-60-27-62-31)49(82)70-41(26-72)51(84)67-38(23-43(74)75)50(83)63-35(10-7-17-61-55(58)59)47(80)69-40(54(87)88)24-44(76)77/h12-15,25,27-29,33-42,72-73H,5-11,16-24,26,56-57H2,1-4H3,(H,60,62)(H,63,83)(H,64,85)(H,65,78)(H,66,79)(H,67,84)(H,68,81)(H,69,80)(H,70,82)(H,74,75)(H,76,77)(H,87,88)(H4,58,59,61)/t33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1

Standard InChI Key:  NHJUFNWIIVOTIH-NUDUWCFGSA-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: 1243.39

Molecular Weight (Monoisotopic): 1242.6357

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