ID: ALA5094810

Max Phase: Preclinical

Molecular Formula: C82H110N16O22

Molecular Weight: 1671.87

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O

Standard InChI:  InChI=1S/C82H110N16O22/c1-40(2)32-58(74(112)86-43(7)71(109)90-62(78(116)96-66(41(3)4)70(83)108)36-50-38-85-55-23-17-15-21-53(50)55)91-75(113)59(34-48-24-26-51(103)27-25-48)92-73(111)57(29-31-65(106)107)88-72(110)56(28-30-64(104)105)89-76(114)61(35-49-37-84-54-22-16-14-20-52(49)54)93-79(117)63(39-99)95-81(119)69(45(9)101)98-77(115)60(33-47-18-12-11-13-19-47)94-80(118)67(42(5)6)97-82(120)68(44(8)100)87-46(10)102/h11-27,37-38,40-45,56-63,66-69,84-85,99-101,103H,28-36,39H2,1-10H3,(H2,83,108)(H,86,112)(H,87,102)(H,88,110)(H,89,114)(H,90,109)(H,91,113)(H,92,111)(H,93,117)(H,94,118)(H,95,119)(H,96,116)(H,97,120)(H,98,115)(H,104,105)(H,106,107)/t43-,44+,45+,56-,57-,58-,59-,60-,61-,62-,63-,66-,67-,68-,69-/m0/s1

Standard InChI Key:  HJHDJDLGLAAFHR-CNKFITJPSA-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: 1671.87

Molecular Weight (Monoisotopic): 1670.7981

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. Bourbiaux K, Legrand B, Verdié P, Mallart S, Manette G, Minoletti C, Stepp JD, Prigent P, Le Bail JC, Gauzy-Lazo L, Duclos O, Martinez J, Amblard M..  (2021)  Potent Lys Patch-Containing Stapled Peptides Targeting PCSK9.,  64  (15.0): [PMID:34266235] [10.1021/acs.jmedchem.0c02051]

Source

Source(1):

• Scientific Literature