ID: ALA5091040

Max Phase: Preclinical

Molecular Formula: C69H85FN10O12S2

Molecular Weight: 1329.63

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)OC)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@H](Cc3c[nH]c5ccc(F)cc35)NC(=O)[C@H](Cc3cccc(c3)C/C=C/CO4)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCSCc3cccc(c3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1

Standard InChI:  InChI=1S/C69H85FN10O12S2/c1-41-61(82)74-42(2)62(83)75-54-35-46-14-9-13-44(32-46)12-7-8-29-92-57-23-28-79(66(87)56(76-63(54)84)36-49-38-72-53-22-19-50(70)37-52(49)53)60(57)65(86)78-59(43(3)90-5)64(85)77-55(34-45-17-20-51(91-6)21-18-45)67(88)80-27-11-25-69(80,4)68(89)71-26-31-94-40-48-16-10-15-47(33-48)39-93-30-24-58(81)73-41/h7-10,13-22,32-33,37-38,41-43,54-57,59-60,72H,11-12,23-31,34-36,39-40H2,1-6H3,(H,71,89)(H,73,81)(H,74,82)(H,75,83)(H,76,84)(H,77,85)(H,78,86)/b8-7+/t41-,42+,43+,54-,55-,56-,57-,59-,60-,69-/m0/s1

Standard InChI Key:  CETIBYSEEVJRNF-KCUILIDKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1329.63

Molecular Weight (Monoisotopic): 1328.5774

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. Tucker TJ, Embrey MW, Alleyne C, Amin RP, Bass A, Bhatt B, Bianchi E, Branca D, Bueters T, Buist N, Ha SN, Hafey M, He H, Higgins J, Johns DG, Kerekes AD, Koeplinger KA, Kuethe JT, Li N, Murphy B, Orth P, Salowe S, Shahripour A, Tracy R, Wang W, Wu C, Xiong Y, Zokian HJ, Wood HB, Walji A..  (2021)  A Series of Novel, Highly Potent, and Orally Bioavailable Next-Generation Tricyclic Peptide PCSK9 Inhibitors.,  64  (22.0): [PMID:34704436] [10.1021/acs.jmedchem.1c01599]

Source

Source(1):

• Scientific Literature