ID: ALA5092750

Max Phase: Preclinical

Molecular Formula: C120H167N33O36S2

Molecular Weight: 2711.98

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](N)CSSC[C@H](N)C(=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC1=O

Standard InChI:  InChI=1S/C120H167N33O36S2/c1-55(2)36-75-103(173)144-84(46-94(166)167)111(181)139-80(41-63-48-131-71-23-15-13-21-67(63)71)107(177)142-82(44-90(124)160)109(179)143-81(43-89(123)159)108(178)137-76(37-56(3)4)104(174)146-85(42-64-49-128-54-132-64)119(189)153-35-17-25-88(153)115(185)135-72(24-16-34-129-120(126)127)100(170)141-83(45-91(125)161)110(180)147-87(51-155)114(184)152-99(169)69(122)53-191-190-52-68(121)98(168)150-97(59(8)157)118(188)149-95(57(5)6)116(186)145-78(38-60-18-10-9-11-19-60)112(182)151-96(58(7)156)117(187)148-86(50-154)113(183)140-79(40-62-47-130-70-22-14-12-20-66(62)70)106(176)134-73(30-32-92(162)163)101(171)133-74(31-33-93(164)165)102(172)138-77(105(175)136-75)39-61-26-28-65(158)29-27-61/h9-15,18-23,26-29,47-49,54-59,68-69,72-88,95-97,130-131,154-158H,16-17,24-25,30-46,50-53,121-122H2,1-8H3,(H2,123,159)(H2,124,160)(H2,125,161)(H,128,132)(H,133,171)(H,134,176)(H,135,185)(H,136,175)(H,137,178)(H,138,172)(H,139,181)(H,140,183)(H,141,170)(H,142,177)(H,143,179)(H,144,173)(H,145,186)(H,146,174)(H,147,180)(H,148,187)(H,149,188)(H,150,168)(H,151,182)(H,162,163)(H,164,165)(H,166,167)(H4,126,127,129)(H,152,169,184)/t58-,59-,68+,69+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,95+,96+,97+/m1/s1

Standard InChI Key:  XTNRKNGEVHXRPM-MWRLJSDOSA-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: 2711.98

Molecular Weight (Monoisotopic): 2710.1693

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. Tombling BJ, Lammi C, Lawrence N, Gilding EK, Grazioso G, Craik DJ, Wang CK..  (2021)  Bioactive Cyclization Optimizes the Affinity of a Proprotein Convertase Subtilisin/Kexin Type 9 (PCSK9) Peptide Inhibitor.,  64  (5.0): [PMID:33356222] [10.1021/acs.jmedchem.0c01766]

Source

Source(1):

• Scientific Literature