(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]butanedioic acid

ID: ALA5287357

Chembl Id: CHEMBL5287357

Max Phase: Preclinical

Molecular Formula: C45H76N12O13

Molecular Weight: 993.17

Names and Identifiers

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

Alternative Forms

1. Parent:

   

   ALA5287357

   ---

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

Calculated Properties

Molecular Weight: 993.17

Molecular Weight (Monoisotopic): 992.5655

AlogP: -2.50

#Rotatable Bonds: 31

Polar Surface Area: 399.56

Molecular Species: ZWITTERION

HBA: 14

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 25

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.28

CX Basic pKa: 10.19

CX LogP: -7.65

CX LogD: -7.62

Aromatic Rings: 1

Heavy Atoms: 70

QED Weighted: 0.03

Np 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

Source(1):

• Scientific Literature