(4S)-5-[[(1S,2R)-1-[[(1S)-1-[[(1S,2R)-1-[(2S)-2-[[(1S)-2-[[(1S,2S)-1-[[(1S)-3-amino-1-[(2S)-2-[[(1S)-2-[[(1S)-2-[[(3R,6S,9S,15S,21S,24R,33R)-3-[[(1S)-1-[[2-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-6,15-bis(3-guanidinopropyl)-21-[(1R)-1-hydroxyethyl]-9-[(1S)-1-methylpropyl]-5,8,11,14,17,20,23,28,35-nonaoxo-33-[2-[2-[3-oxo-3-[2-[2-[2-(tetradecanoylamino)ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethylcarbamoyl]-1,26-dithia-4,7,10,13,16,19,22,29,34-nonazacyclohexatriacont-24-yl]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]pyrrolidine-1-carbonyl]-2-hydroxy-propyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-hydroxy-propyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(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]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-oxo-pentanoic acid

ID: ALA4742195

PubChem CID: 162645510

Max Phase: Preclinical

Molecular Formula: C184H301N59O51S3

Molecular Weight: 4251.99

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@H]1CCCNC(=O)CSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)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)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)CSCC(=O)N1

Standard InChI:  InChI=1S/C184H301N59O51S3/c1-14-17-18-19-20-21-22-23-24-25-29-52-136(251)202-65-71-292-76-77-293-72-66-203-137(252)57-70-291-74-75-294-73-67-204-155(266)114-44-32-59-201-141(256)95-296-93-131(170(281)239-148(104(10)246)174(285)213-89-138(253)218-115(45-33-60-205-180(189)190)156(267)211-90-140(255)236-146(100(6)15-2)175(286)225-118(48-36-63-208-183(195)196)159(270)234-130(94-297-96-142(257)220-114)169(280)237-145(99(4)5)173(284)212-88-139(254)219-116(46-34-61-206-181(191)192)158(269)227-123(151(188)262)79-107-40-27-26-28-41-107)235-164(275)124(80-108-85-210-113-43-31-30-42-111(108)113)228-153(264)103(9)217-171(282)132-50-38-68-242(132)178(289)128(83-135(187)250)232-176(287)147(101(7)16-3)238-167(278)127(84-144(260)261)231-172(283)133-51-39-69-243(133)179(290)150(106(12)248)241-162(273)119(49-37-64-209-184(197)198)226-177(288)149(105(11)247)240-163(274)121(54-56-143(258)259)222-161(272)122(58-78-295-13)224-168(279)129(92-245)233-166(277)126(82-110-87-200-98-215-110)230-160(271)120(53-55-134(186)249)223-165(276)125(81-109-86-199-97-214-109)229-152(263)102(8)216-157(268)117(47-35-62-207-182(193)194)221-154(265)112(185)91-244/h26-28,30-31,40-43,85-87,97-106,112,114-133,145-150,210,244-248H,14-25,29,32-39,44-84,88-96,185H2,1-13H3,(H2,186,249)(H2,187,250)(H2,188,262)(H,199,214)(H,200,215)(H,201,256)(H,202,251)(H,203,252)(H,204,266)(H,211,267)(H,212,284)(H,213,285)(H,216,268)(H,217,282)(H,218,253)(H,219,254)(H,220,257)(H,221,265)(H,222,272)(H,223,276)(H,224,279)(H,225,286)(H,226,288)(H,227,269)(H,228,264)(H,229,263)(H,230,271)(H,231,283)(H,232,287)(H,233,277)(H,234,270)(H,235,275)(H,236,255)(H,237,280)(H,238,278)(H,239,281)(H,240,274)(H,241,273)(H,258,259)(H,260,261)(H4,189,190,205)(H4,191,192,206)(H4,193,194,207)(H4,195,196,208)(H4,197,198,209)/t100-,101-,102-,103-,104+,105+,106+,112-,114+,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,145-,146-,147-,148-,149-,150-/m0/s1

Standard InChI Key:  BUAPKHWVLZYKFX-YMIACHLBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4742195

   ---

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: 4251.99

Molecular Weight (Monoisotopic): 4249.1936

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