ID: ALA5268810

Max Phase: Preclinical

Molecular Formula: C183H303N55O56S6

Molecular Weight: 4362.17

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](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)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@@H](C)CC)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/C183H303N55O56S6/c1-22-92(17)143(236-158(271)101(38-28-30-58-185)213-160(273)112(65-87(7)8)221-152(265)100(37-27-29-57-184)210-151(264)103(40-32-60-198-182(193)194)214-169(282)125(83-299)231-176(289)142(91(15)16)235-177(290)144(93(18)23-2)237-167(280)120(78-239)227-168(281)121(79-295)208-134(248)75-200-133(247)74-201-148(261)110(63-85(3)4)220-165(278)117(70-130(189)244)219-147(260)94(19)204-159(272)111(64-86(5)6)223-171(284)123(81-297)229-157(270)108(50-55-138(253)254)217-164(277)118(71-131(190)245)226-178(291)145(96(21)240)233-132(246)73-186)174(287)203-77-136(250)207-116(69-98-43-45-99(241)46-44-98)163(276)216-107(49-54-137(251)252)156(269)230-124(82-298)172(285)224-113(66-88(9)10)161(274)232-126(84-300)179(292)238-62-34-42-127(238)173(286)225-119(72-140(257)258)149(262)202-76-135(249)206-115(68-97-35-25-24-26-36-97)162(275)215-106(48-53-129(188)243)155(268)222-114(67-89(11)12)166(279)234-141(90(13)14)175(288)205-95(20)146(259)209-105(47-52-128(187)242)154(267)212-102(39-31-59-197-181(191)192)150(263)211-104(41-33-61-199-183(195)196)153(266)228-122(80-296)170(283)218-109(180(293)294)51-56-139(255)256/h24-26,35-36,43-46,85-96,100-127,141-145,239-241,295-300H,22-23,27-34,37-42,47-84,184-186H2,1-21H3,(H2,187,242)(H2,188,243)(H2,189,244)(H2,190,245)(H,200,247)(H,201,261)(H,202,262)(H,203,287)(H,204,272)(H,205,288)(H,206,249)(H,207,250)(H,208,248)(H,209,259)(H,210,264)(H,211,263)(H,212,267)(H,213,273)(H,214,282)(H,215,275)(H,216,276)(H,217,277)(H,218,283)(H,219,260)(H,220,278)(H,221,265)(H,222,268)(H,223,284)(H,224,285)(H,225,286)(H,226,291)(H,227,281)(H,228,266)(H,229,270)(H,230,269)(H,231,289)(H,232,274)(H,233,246)(H,234,279)(H,235,290)(H,236,271)(H,237,280)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,293,294)(H4,191,192,197)(H4,193,194,198)(H4,195,196,199)/t92-,93-,94-,95-,96+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,141-,142-,143-,144-,145-/m0/s1

Standard InChI Key:  AJCMEMYQDXJTLA-KNWJWMDGSA-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: 4362.17

Molecular Weight (Monoisotopic): 4359.0877

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