ID: ALA5090514

Max Phase: Preclinical

Molecular Formula: C77H106N16O24

Molecular Weight: 1639.78

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)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](CC(=O)O)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/C77H106N16O24/c1-35(2)27-52(69(109)89-56(31-60(103)104)72(112)87-55(73(113)91-61(36(3)4)65(78)105)30-44-33-80-49-18-14-12-16-47(44)49)85-70(110)53(28-42-19-21-45(98)22-20-42)86-68(108)51(24-26-59(101)102)83-67(107)50(23-25-58(99)100)84-71(111)54(29-43-32-79-48-17-13-11-15-46(43)48)88-74(114)57(34-94)90-76(116)64(40(9)96)93-66(106)38(7)81-75(115)62(37(5)6)92-77(117)63(39(8)95)82-41(10)97/h11-22,32-33,35-40,50-57,61-64,79-80,94-96,98H,23-31,34H2,1-10H3,(H2,78,105)(H,81,115)(H,82,97)(H,83,107)(H,84,111)(H,85,110)(H,86,108)(H,87,112)(H,88,114)(H,89,109)(H,90,116)(H,91,113)(H,92,117)(H,93,106)(H,99,100)(H,101,102)(H,103,104)/t38-,39+,40+,50-,51-,52-,53-,54-,55-,56-,57-,61-,62-,63-,64-/m0/s1

Standard InChI Key:  OGUMBRYDAMZALE-COCAMULWSA-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: 1639.78

Molecular Weight (Monoisotopic): 1638.7566

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