ID: ALA4790764

Max Phase: Preclinical

Molecular Formula: C69H80F2N14O11S2

Molecular Weight: 1383.62

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3Cc4cn(c5ccc(F)cc45)Cc4cn(nn4)-c4cc(cc(c4)CSCCC(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](Cc4c[nH]c5ccc(F)cc45)C(=O)N3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1

Standard InChI:  InChI=1S/C69H80F2N14O11S2/c1-38-61(88)75-39(2)62(89)76-54(28-44-32-73-53-15-11-46(70)30-51(44)53)63(90)77-56-29-45-33-82(57-16-12-47(71)31-52(45)57)34-48-35-85(81-80-48)49-25-42(36-97-22-17-59(87)74-38)24-43(26-49)37-98-23-19-72-68(95)69(4)18-7-21-84(69)67(94)55(27-41-9-13-50(96-5)14-10-41)78-65(92)60(40(3)86)79-64(91)58-8-6-20-83(58)66(56)93/h9-16,24-26,30-33,35,38-40,54-56,58,60,73,86H,6-8,17-23,27-29,34,36-37H2,1-5H3,(H,72,95)(H,74,87)(H,75,88)(H,76,89)(H,77,90)(H,78,92)(H,79,91)/t38-,39+,40+,54-,55-,56-,58-,60-,69-/m0/s1

Standard InChI Key:  AXWKSLGUEFRDGW-AEOQKCRNSA-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: 1383.62

Molecular Weight (Monoisotopic): 1382.5540

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. Alleyne C,Amin RP,Bhatt B,Bianchi E,Blain JC,Boyer N,Branca D,Embrey MW,Ha SN,Jette K,Johns DG,Kerekes AD,Koeplinger KA,LaPlaca D,Li N,Murphy B,Orth P,Ricardo A,Salowe S,Seyb K,Shahripour A,Stringer JR,Sun Y,Tracy R,Wu C,Xiong Y,Youm H,Zokian HJ,Tucker TJ.  (2020)  Series of Novel and Highly Potent Cyclic Peptide PCSK9 Inhibitors Derived from an mRNA Display Screen and Optimized via Structure-Based Design.,  63  (22): [PMID:33170686] [10.1021/acs.jmedchem.0c01084]

2. 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