ID: ALA5092723

Max Phase: Preclinical

Molecular Formula: C128H197N33O24

Molecular Weight: 2582.19

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(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](CCCCN)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(C)C

Standard InChI:  InChI=1S/C128H197N33O24/c1-75(2)64-97-120(180)160-128(9,125(185)157-100(67-81-70-140-87-40-19-17-38-85(81)87)117(177)158-105(76(3)4)122(182)150-94(47-26-34-62-134)112(172)148-93(46-25-33-61-133)111(171)147-92(45-24-32-60-132)110(170)146-91(44-23-31-59-131)109(169)145-90(43-22-30-58-130)108(168)144-89(107(135)167)42-21-29-57-129)56-28-13-11-10-12-27-55-127(8,124(184)156-96(53-54-104(165)166)114(174)152-98(116(176)151-97)66-80-49-51-84(164)52-50-80)161-121(181)101(68-82-71-141-88-41-20-18-39-86(82)88)153-119(179)103(73-162)155-113(173)95(48-35-63-139-126(136)137)149-115(175)99(65-79-36-15-14-16-37-79)154-123(183)106(77(5)6)159-118(178)102(143-78(7)163)69-83-72-138-74-142-83/h10-11,14-20,36-41,49-52,70-72,74-77,89-103,105-106,140-141,162,164H,12-13,21-35,42-48,53-69,73,129-134H2,1-9H3,(H2,135,167)(H,138,142)(H,143,163)(H,144,168)(H,145,169)(H,146,170)(H,147,171)(H,148,172)(H,149,175)(H,150,182)(H,151,176)(H,152,174)(H,153,179)(H,154,183)(H,155,173)(H,156,184)(H,157,185)(H,158,177)(H,159,178)(H,160,180)(H,161,181)(H,165,166)(H4,136,137,139)/b11-10-/t89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,105-,106-,127-,128-/m0/s1

Standard InChI Key:  KJSNLKYJBPMGST-JBKWALOGSA-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: 2582.19

Molecular Weight (Monoisotopic): 2580.5209

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