ID: ALA5287357

Max Phase: Preclinical

Molecular Formula: C45H76N12O13

Molecular Weight: 993.17

Associated Items:

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](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](C)C(=O)N[C@@H](CC(=O)O)C(=O)O

Standard InChI:  InChI=1S/C45H76N12O13/c1-8-25(6)36(56-38(62)28(47)16-23(2)3)43(67)53-31(17-24(4)5)44(68)57-15-11-13-34(57)42(66)51-29(12-9-10-14-46)39(63)52-30(18-27-20-48-22-49-27)40(64)55-33(21-58)41(65)50-26(7)37(61)54-32(45(69)70)19-35(59)60/h20,22-26,28-34,36,58H,8-19,21,46-47H2,1-7H3,(H,48,49)(H,50,65)(H,51,66)(H,52,63)(H,53,67)(H,54,61)(H,55,64)(H,56,62)(H,59,60)(H,69,70)/t25-,26-,28-,29-,30-,31-,32-,33-,34-,36-/m0/s1

Standard InChI Key:  IGGPMMRGEXSVNW-VCWRVTFYSA-N

Associated Targets(Human)

PCSK9/LDLR 155 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HMG-CoA reductase 2475 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 993.17Molecular Weight (Monoisotopic): 992.5655AlogP: -2.50#Rotatable Bonds: 31
Polar Surface Area: 399.56Molecular Species: ZWITTERIONHBA: 14HBD: 13
#RO5 Violations: 3HBA (Lipinski): 25HBD (Lipinski): 15#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.28CX Basic pKa: 10.19CX LogP: -7.65CX LogD: -7.62
Aromatic Rings: 1Heavy Atoms: 70QED Weighted: 0.03Np Likeness Score: 0.16

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