18-[2-[2-[2-[2-[[(3R,9S,15S,18S,21S,24R,33R)-24-[[(2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(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]-4-carboxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxy-propanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxo-butanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(1S)-1-[(2S)-2-[[(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]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-9-(3-guanidinopropyl)-15-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-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]ethoxy]ethylamino]-18-oxo-octadecanoic acid

ID: ALA4744896

PubChem CID: 162647539

Max Phase: Preclinical

Molecular Formula: C188H298N58O52S3

Molecular Weight: 4299.01

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=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](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)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(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CSCC(=O)NCCC[C@H](C(=O)NCCOCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)NC(=O)CSC[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](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O

Standard InChI:  InChI=1S/C188H298N58O52S3/c1-10-103(4)151(240-170(282)131(87-149(265)266)235-174(286)137-50-38-73-246(137)183(295)154(107(8)251)243-164(276)121(47-34-67-211-187(199)200)228-180(292)153(106(7)250)242-165(277)123(59-61-148(263)264)225-163(275)124(62-80-299-9)227-171(283)133(95-248)237-168(280)130(85-112-90-204-101-218-112)234-162(274)122(58-60-139(190)253)226-167(279)129(84-111-89-203-100-217-111)231-156(268)104(5)219-160(272)120(46-33-66-210-186(197)198)224-157(269)115(189)94-247)179(291)236-132(86-140(191)254)182(294)245-72-36-49-136(245)175(287)238-135-97-300-98-145(259)205-63-30-43-117(158(270)207-70-75-297-77-79-298-78-76-296-74-69-206-141(255)52-26-21-19-17-15-13-11-12-14-16-18-20-22-27-53-147(261)262)222-146(260)99-301-96-134(172(284)229-125(48-35-68-212-188(201)202)181(293)244-71-37-51-138(244)176(288)239-150(102(2)3)177(289)215-92-143(257)221-119(45-32-65-209-185(195)196)161(273)230-126(155(192)267)81-108-39-24-23-25-40-108)223-144(258)91-214-159(271)118(44-31-64-208-184(193)194)220-142(256)93-216-178(290)152(105(6)249)241-169(281)127(82-109-54-56-113(252)57-55-109)232-166(278)128(233-173(135)285)83-110-88-213-116-42-29-28-41-114(110)116/h23-25,28-29,39-42,54-57,88-90,100-107,115,117-138,150-154,213,247-252H,10-22,26-27,30-38,43-53,58-87,91-99,189H2,1-9H3,(H2,190,253)(H2,191,254)(H2,192,267)(H,203,217)(H,204,218)(H,205,259)(H,206,255)(H,207,270)(H,214,271)(H,215,289)(H,216,290)(H,219,272)(H,220,256)(H,221,257)(H,222,260)(H,223,258)(H,224,269)(H,225,275)(H,226,279)(H,227,283)(H,228,292)(H,229,284)(H,230,273)(H,231,268)(H,232,278)(H,233,285)(H,234,274)(H,235,286)(H,236,291)(H,237,280)(H,238,287)(H,239,288)(H,240,282)(H,241,281)(H,242,277)(H,243,276)(H,261,262)(H,263,264)(H,265,266)(H4,193,194,208)(H4,195,196,209)(H4,197,198,210)(H4,199,200,211)(H4,201,202,212)/t103-,104-,105+,106+,107+,115-,117+,118-,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-/m0/s1

Standard InChI Key:  FIYLQDDDKINUQO-DZBXZZRDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4744896

   ---

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: 4299.01

Molecular Weight (Monoisotopic): 4296.1619

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