(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxy-butanoyl]amino]-4-oxo-butanoyl]amino]-4-carboxy-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxy-butanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-butanoyl]amino]acetyl]amino]acetyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-oxo-butanoyl]amino]-3-carboxy-propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxy-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoic acid

ID: ALA5273270

Chembl Id: CHEMBL5273270

Max Phase: Preclinical

Molecular Formula: C170H245N43O53S4

Molecular Weight: 3867.35

Names and Identifiers

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](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)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)O

Standard InChI:  InChI=1S/C170H245N43O53S4/c1-12-85(10)139(165(260)182-72-133(227)184-107(56-87-31-37-93(218)38-32-87)148(243)188-102(43-46-134(228)229)143(238)207-123(78-269)162(257)202-117(170(265)266)55-83(6)7)211-145(240)101(28-18-20-50-172)186-146(241)105(53-81(2)3)191-154(249)115(65-137(234)235)197-153(248)113(63-128(175)222)196-161(256)124(79-270)208-166(261)138(84(8)9)210-155(250)111(61-92-69-177-80-183-92)194-157(252)119(74-215)205-159(254)121(76-267)185-132(226)71-180-131(225)70-181-141(236)112(62-127(174)221)195-151(246)109(59-90-67-178-98-25-15-13-23-96(90)98)193-149(244)108(57-88-33-39-94(219)40-34-88)198-163(258)125-29-21-51-212(125)168(263)104(45-48-136(232)233)190-150(245)110(60-91-68-179-99-26-16-14-24-97(91)99)199-164(259)126-30-22-52-213(126)169(264)116(58-89-35-41-95(220)42-36-89)201-142(237)100(27-17-19-49-171)187-156(251)118(73-214)204-158(253)120(75-216)203-147(242)106(54-82(4)5)192-160(255)122(77-268)206-144(239)103(44-47-135(230)231)189-152(247)114(64-129(176)223)200-167(262)140(86(11)217)209-130(224)66-173/h13-16,23-26,31-42,67-69,80-86,100-126,138-140,178-179,214-220,267-270H,12,17-22,27-30,43-66,70-79,171-173H2,1-11H3,(H2,174,221)(H2,175,222)(H2,176,223)(H,177,183)(H,180,225)(H,181,236)(H,182,260)(H,184,227)(H,185,226)(H,186,241)(H,187,251)(H,188,243)(H,189,247)(H,190,245)(H,191,249)(H,192,255)(H,193,244)(H,194,252)(H,195,246)(H,196,256)(H,197,248)(H,198,258)(H,199,259)(H,200,262)(H,201,237)(H,202,257)(H,203,242)(H,204,253)(H,205,254)(H,206,239)(H,207,238)(H,208,261)(H,209,224)(H,210,250)(H,211,240)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,265,266)/t85-,86+,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-,138-,139-,140-/m0/s1

Standard InChI Key:  BUOJEWAACUCANY-MRCVEZSISA-N

Alternative Forms

1. Parent:

   

   ALA5273270

   ---

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

Calculated Properties

Molecular Weight: 3867.35

Molecular Weight (Monoisotopic): 3864.6681

AlogP: ┄

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HBA: ┄

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CX Acidic pKa: ┄

CX Basic pKa: ┄

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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