ID: ALA5279432

Max Phase: Preclinical

Molecular Formula: C178H281N55O62S6

Molecular Weight: 4375.93

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C

Standard InChI:  InChI=1S/C178H281N55O62S6/c1-17-84(14)140(232-151(269)91(28-21-22-46-179)206-152(270)99(50-78(2)3)212-160(278)111(62-136(256)257)220-159(277)108(59-125(185)241)218-169(287)118(75-300)227-173(291)139(83(12)13)231-163(281)105(56-89-65-191-77-198-89)215-164(282)113(70-234)223-165(283)114(71-296)202-129(245)67-194-128(244)66-195-143(261)106(57-123(183)239)216-158(276)107(58-124(184)240)217-161(279)112(63-137(258)259)219-153(271)100(51-79(4)5)213-167(285)116(73-298)226-150(268)97(39-44-133(250)251)209-157(275)109(60-126(186)242)222-174(292)141(86(16)235)229-127(243)64-180)171(289)197-69-131(247)201-104(55-88-32-34-90(236)35-33-88)156(274)208-96(38-43-132(248)249)149(267)225-117(74-299)168(286)214-101(52-80(6)7)154(272)228-119(76-301)175(293)233-49-25-31-120(233)170(288)221-110(61-135(254)255)144(262)196-68-130(246)200-103(54-87-26-19-18-20-27-87)155(273)207-95(37-42-122(182)238)148(266)211-102(53-81(8)9)162(280)230-138(82(10)11)172(290)199-85(15)142(260)203-94(36-41-121(181)237)147(265)205-92(29-23-47-192-177(187)188)145(263)204-93(30-24-48-193-178(189)190)146(264)224-115(72-297)166(284)210-98(176(294)295)40-45-134(252)253/h18-20,26-27,32-35,65,77-86,91-120,138-141,234-236,296-301H,17,21-25,28-31,36-64,66-76,179-180H2,1-16H3,(H2,181,237)(H2,182,238)(H2,183,239)(H2,184,240)(H2,185,241)(H2,186,242)(H,191,198)(H,194,244)(H,195,261)(H,196,262)(H,197,289)(H,199,290)(H,200,246)(H,201,247)(H,202,245)(H,203,260)(H,204,263)(H,205,265)(H,206,270)(H,207,273)(H,208,274)(H,209,275)(H,210,284)(H,211,266)(H,212,278)(H,213,285)(H,214,286)(H,215,282)(H,216,276)(H,217,279)(H,218,287)(H,219,271)(H,220,277)(H,221,288)(H,222,292)(H,223,283)(H,224,264)(H,225,267)(H,226,268)(H,227,291)(H,228,272)(H,229,243)(H,230,280)(H,231,281)(H,232,269)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,294,295)(H4,187,188,192)(H4,189,190,193)/t84-,85-,86+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,138-,139-,140-,141-/m0/s1

Standard InChI Key:  RFSHDJSEZIBHMF-GOTQZIDZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 4375.93

Molecular Weight (Monoisotopic): 4372.8850

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. Ahamad S, Bhat SA..  (2022)  Recent Update on the Development of PCSK9 Inhibitors for Hypercholesterolemia Treatment.,  65  (23.0): [PMID:36446632] [10.1021/acs.jmedchem.2c01290]

Source

Source(1):

• Scientific Literature