17-[[(1S)-5-[3-[2-[2-[3-[2-[2-[[(3R,6S,9S,12S,15S,18S,21S,24R,33R)-3-[[(1S)-2-[[(1S,2S)-1-[[(1S)-3-amino-1-[(2S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S,2R)-1-[[2-[[(1S)-1-[[2-[[(1S,2S)-1-[[(1S)-1-[(2S)-2-[[(1S)-1-[[2-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-5-guanidino-pentyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-3-oxo-propyl]carbamoyl]-2-methyl-butyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]-24-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxo-pentanoyl]amino]-18-butyl-15-(2-carboxyethyl)-9-(3-guanidinopropyl)-6,12-bis[(1R)-1-hydroxyethyl]-21-(hydroxymethyl)-5,8,11,14,17,20,23,28,35-nonaoxo-1,26-dithia-4,7,10,13,16,19,22,29,34-nonazacyclohexatriacontane-33-carbonyl]amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-carboxy-pentyl]amino]heptadecanoic acid

ID: ALA4744320

PubChem CID: 162648233

Max Phase: Preclinical

Molecular Formula: C199H324N58O56S2

Molecular Weight: 4489.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)CSCC(=O)NCCC[C@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O

Standard InChI:  InChI=1S/C199H324N58O56S2/c1-13-16-50-129-173(287)237-133(67-69-157(275)276)176(290)255-163(116(11)261)190(304)239-131(57-43-78-223-198(210)211)175(289)254-164(117(12)262)191(305)249-144(106-315-108-155(272)234-126(169(283)219-81-87-313-91-89-311-85-71-150(267)218-80-86-312-90-88-310-84-70-149(266)216-73-38-36-53-135(194(308)309)215-72-37-28-26-24-22-20-18-17-19-21-23-25-27-32-61-156(273)274)54-40-75-217-154(271)107-314-105-143(183(297)247-142(104-259)181(295)236-129)248-174(288)132(66-68-147(201)264)238-178(292)139(95-121-99-214-109-229-121)243-166(280)113(8)230-171(285)130(56-42-77-222-197(208)209)235-168(282)124(200)103-258)182(296)245-140(97-158(277)278)180(294)252-161(112(7)15-3)189(303)246-141(96-148(202)265)193(307)257-83-45-59-145(257)184(298)231-114(9)167(281)242-138(94-120-98-225-125-51-34-33-49-123(120)125)177(291)244-137(93-119-62-64-122(263)65-63-119)179(293)253-162(115(10)260)187(301)228-101-151(268)232-127(55-41-76-221-196(206)207)170(284)226-102-153(270)250-160(111(6)14-2)188(302)240-134(58-44-79-224-199(212)213)192(306)256-82-46-60-146(256)185(299)251-159(110(4)5)186(300)227-100-152(269)233-128(52-35-39-74-220-195(204)205)172(286)241-136(165(203)279)92-118-47-30-29-31-48-118/h29-31,33-34,47-49,51,62-65,98-99,109-117,124,126-146,159-164,215,225,258-263H,13-28,32,35-46,50,52-61,66-97,100-108,200H2,1-12H3,(H2,201,264)(H2,202,265)(H2,203,279)(H,214,229)(H,216,266)(H,217,271)(H,218,267)(H,219,283)(H,226,284)(H,227,300)(H,228,301)(H,230,285)(H,231,298)(H,232,268)(H,233,269)(H,234,272)(H,235,282)(H,236,295)(H,237,287)(H,238,292)(H,239,304)(H,240,302)(H,241,286)(H,242,281)(H,243,280)(H,244,291)(H,245,296)(H,246,303)(H,247,297)(H,248,288)(H,249,305)(H,250,270)(H,251,299)(H,252,294)(H,253,293)(H,254,289)(H,255,290)(H,273,274)(H,275,276)(H,277,278)(H,308,309)(H4,204,205,220)(H4,206,207,221)(H4,208,209,222)(H4,210,211,223)(H4,212,213,224)/t111-,112-,113-,114-,115+,116+,117+,124-,126+,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,159-,160-,161-,162-,163-,164-/m0/s1

Standard InChI Key:  TWJYCQOLLDPISE-FPVWXNGRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4744320

   ---

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

Calculated Properties

Molecular Weight: 4489.26

Molecular Weight (Monoisotopic): 4486.3730

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. Pflimlin E,Lear S,Lee C,Yu S,Zou H,To A,Joseph S,Nguyen-Tran V,Tremblay MS,Shen W.  (2019)  Design of a Long-Acting and Selective MEG-Fatty Acid Stapled Prolactin-Releasing Peptide Analog.,  10  (8): [PMID:31413801] [10.1021/acsmedchemlett.9b00182]

Source

Source(1):

• Scientific Literature