2-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,39R,42S)-39-[(2-amino-2-oxo-ethyl)carbamoyl]-33-benzyl-3-(3-guanidinopropyl)-21,24-bis[(1R)-1-hydroxyethyl]-27-(hydroxymethyl)-30-isopropyl-9,10,15,16-tetramethyl-2,5,8,11,14,17,20,23,26,29,32,35,41-tridecaoxo-12,18-bis[(4-phenylphenyl)methyl]-37-thia-1,4,7,10,13,16,19,22,25,28,31,34,40-tridecazabicyclo[40.3.0]pentatetracontan-6-yl]acetic acid

ID: ALA5271747

Chembl Id: CHEMBL5271747

Max Phase: Preclinical

Molecular Formula: C85H112N18O20S

Molecular Weight: 1738.00

Associated Items:

Names and Identifiers

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

Alternative Forms

  1. Parent:

    ALA5271747

    ---

Associated Targets(Human)

PCSK9 Tclin Subtilisin/kexin type 9 (362 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PCSK9 Tclin PCSK9/LDLR (155 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Pcsk9 Proprotein convertase subtilisin/kexin type 9 (2 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

Calculated Properties

Molecular Weight: 1738.00Molecular Weight (Monoisotopic): 1736.8021AlogP: #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