ID: ALA5275906

Max Phase: Preclinical

Molecular Formula: C79H132N22O18S

Molecular Weight: 1710.13

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O

Standard InChI:  InChI=1S/C79H132N22O18S/c1-14-45(12)64(74(115)89-39-61(103)90-53(31-40(2)3)67(108)95-55(33-42(6)7)69(110)93-52(77(118)119)24-19-28-87-79(84)85)100-66(107)50(23-17-18-27-86-78(82)83)91-75(116)63(44(10)11)99-72(113)56(34-43(8)9)96-71(112)58(37-60(81)102)97-70(111)57(35-46-38-88-49-22-16-15-21-47(46)49)98-73(114)59-25-20-29-101(59)76(117)51(26-30-120-13)92-68(109)54(32-41(4)5)94-65(106)48(80)36-62(104)105/h15-16,21-22,38,40-45,48,50-59,63-64,88H,14,17-20,23-37,39,80H2,1-13H3,(H2,81,102)(H,89,115)(H,90,103)(H,91,116)(H,92,109)(H,93,110)(H,94,106)(H,95,108)(H,96,112)(H,97,111)(H,98,114)(H,99,113)(H,100,107)(H,104,105)(H,118,119)(H4,82,83,86)(H4,84,85,87)/t45-,48-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,63-,64-/m0/s1

Standard InChI Key:  JPOLIYSRFJNABD-PTSFUBOJSA-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: 1710.13

Molecular Weight (Monoisotopic): 1708.9811

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