ID: ALA5290775

Max Phase: Preclinical

Molecular Formula: C59H100N18O12

Molecular Weight: 1253.56

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](N)Cc1c[nH]c2ccccc12)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/C59H100N18O12/c1-11-34(10)48(55(86)69-29-46(79)70-41(23-30(2)3)51(82)74-42(24-31(4)5)52(83)72-40(57(88)89)20-16-22-67-59(64)65)77-50(81)39(19-14-15-21-66-58(62)63)71-56(87)47(33(8)9)76-54(85)43(25-32(6)7)75-53(84)44(27-45(61)78)73-49(80)37(60)26-35-28-68-38-18-13-12-17-36(35)38/h12-13,17-18,28,30-34,37,39-44,47-48,68H,11,14-16,19-27,29,60H2,1-10H3,(H2,61,78)(H,69,86)(H,70,79)(H,71,87)(H,72,83)(H,73,80)(H,74,82)(H,75,84)(H,76,85)(H,77,81)(H,88,89)(H4,62,63,66)(H4,64,65,67)/t34-,37-,39-,40-,41-,42-,43-,44-,47-,48-/m0/s1

Standard InChI Key:  BJACKHBSJJXIHC-WPYHUPBPSA-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: 1253.56

Molecular Weight (Monoisotopic): 1252.7768

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