ID: ALA5091783

Max Phase: Preclinical

Molecular Formula: C117H178N28O27

Molecular Weight: 2408.88

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]1CCCCNC(=O)C[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(N)=O)C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)O)C(C)C)[C@@H](C)O

Standard InChI:  InChI=1S/C117H178N28O27/c1-63(2)54-86-107(162)140-91(110(165)138-90(58-73-61-126-78-35-17-15-33-76(73)78)112(167)143-95(64(3)4)114(169)135-84(40-22-28-52-122)105(160)131-80(37-19-25-49-119)101(156)127-66(7)100(155)130-81(38-20-26-50-120)103(158)132-82(39-21-27-51-121)102(157)129-79(99(123)154)36-18-24-48-118)59-93(151)124-53-29-23-41-83(104(159)134-85(46-47-94(152)153)106(161)137-87(108(163)136-86)56-71-42-44-74(150)45-43-71)133-109(164)89(57-72-60-125-77-34-16-14-32-75(72)77)139-113(168)92(62-146)142-116(171)98(68(9)148)145-111(166)88(55-70-30-12-11-13-31-70)141-115(170)96(65(5)6)144-117(172)97(67(8)147)128-69(10)149/h11-17,30-35,42-45,60-61,63-68,79-92,95-98,125-126,146-148,150H,18-29,36-41,46-59,62,118-122H2,1-10H3,(H2,123,154)(H,124,151)(H,127,156)(H,128,149)(H,129,157)(H,130,155)(H,131,160)(H,132,158)(H,133,164)(H,134,159)(H,135,169)(H,136,163)(H,137,161)(H,138,165)(H,139,168)(H,140,162)(H,141,170)(H,142,171)(H,143,167)(H,144,172)(H,145,166)(H,152,153)/t66-,67+,68+,79+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,95-,96-,97-,98-/m0/s1

Standard InChI Key:  MAOOICDGUOTBMA-NVVKJEBCSA-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: 2408.88

Molecular Weight (Monoisotopic): 2407.3416

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