(3S)-4-[[(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]-4-guanidino-butyl]-methyl-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]-3-[[(3R,6S,9S,12S,15S,18S,21S,24R,33R)-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-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-nonazacyclohexatriacontane-3-carbonyl]amino]-4-oxo-butanoic acid

ID: ALA4740406

PubChem CID: 162644541

Max Phase: Preclinical

Molecular Formula: C189H307N57O52S2

Molecular Weight: 4274.02

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](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(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[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)[C@@H](CCCNC(=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)CSCC(=O)N1

Standard InChI:  InChI=1S/C189H307N57O52S2/c1-15-19-21-22-23-24-25-26-27-28-32-56-141(255)206-72-78-296-83-84-297-79-73-207-142(256)65-77-295-81-82-298-80-74-208-160(270)119-48-35-66-205-145(259)100-299-98-134(236-164(274)124(61-63-139(191)253)226-168(278)130(88-114-92-204-102-218-114)231-157(267)106(9)219-162(272)122(50-37-68-210-186(196)197)223-159(269)117(190)96-247)173(283)235-133(97-248)171(281)224-121(46-20-16-2)163(273)225-125(62-64-148(262)263)166(276)243-154(109(12)250)181(291)227-123(51-38-69-211-187(198)199)165(275)242-155(110(13)251)182(292)237-135(99-300-101-146(260)222-119)172(282)233-131(90-149(264)265)170(280)240-152(105(8)18-4)180(290)234-132(89-140(192)254)184(294)246-76-41-54-137(246)175(285)220-107(10)158(268)230-129(87-113-91-214-118-47-34-33-45-116(113)118)167(277)232-128(86-112-57-59-115(252)60-58-112)169(279)241-153(108(11)249)178(288)216-93-143(257)221-120(49-36-67-209-185(194)195)161(271)215-94-144(258)238-151(104(7)17-3)179(289)228-126(52-39-70-212-188(200)201)183(293)245-75-42-55-138(245)176(286)239-150(103(5)6)177(287)217-95-147(261)244(14)136(53-40-71-213-189(202)203)174(284)229-127(156(193)266)85-111-43-30-29-31-44-111/h29-31,33-34,43-45,47,57-60,91-92,102-110,117,119-138,150-155,214,247-252H,15-28,32,35-42,46,48-56,61-90,93-101,190H2,1-14H3,(H2,191,253)(H2,192,254)(H2,193,266)(H,204,218)(H,205,259)(H,206,255)(H,207,256)(H,208,270)(H,215,271)(H,216,288)(H,217,287)(H,219,272)(H,220,285)(H,221,257)(H,222,260)(H,223,269)(H,224,281)(H,225,273)(H,226,278)(H,227,291)(H,228,289)(H,229,284)(H,230,268)(H,231,267)(H,232,277)(H,233,282)(H,234,290)(H,235,283)(H,236,274)(H,237,292)(H,238,258)(H,239,286)(H,240,280)(H,241,279)(H,242,275)(H,243,276)(H,262,263)(H,264,265)(H4,194,195,209)(H4,196,197,210)(H4,198,199,211)(H4,200,201,212)(H4,202,203,213)/t104-,105-,106-,107-,108+,109+,110+,117-,119+,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,150-,151-,152-,153-,154-,155-/m0/s1

Standard InChI Key:  WOCRNNJYZIJFNR-GYLGDTDGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4740406

   ---

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: 4274.02

Molecular Weight (Monoisotopic): 4271.2572

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