18-[[(1S)-5-[3-[2-[2-[3-[2-[2-[[(3R,6S,9S,15S,21S,24R,33R)-24-[[(2S)-2-[[(2S)-2-[[(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]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-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-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]-18-oxo-octadecanoic acid

ID: ALA4744467

PubChem CID: 162648137

Max Phase: Preclinical

Molecular Formula: C195H318N60O56S3

Molecular Weight: 4495.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[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)CSCC(=O)NCCC[C@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CSC[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)NC(=O)[C@H](CCCNC(=N)N)NC1=O

Standard InChI:  InChI=1S/C195H318N60O56S3/c1-13-107(5)156-185(301)237-125(53-40-71-219-194(206)207)169(285)246-138(179(295)249-155(106(3)4)183(299)223-95-148(267)230-123(51-38-69-217-192(202)203)168(284)239-131(161(199)277)86-114-44-28-27-29-45-114)101-314-103-151(270)231-121(165(281)215-74-80-311-84-82-309-78-64-145(264)214-73-79-310-83-81-308-77-63-144(263)212-66-35-34-48-130(190(306)307)232-146(265)57-30-25-23-21-19-17-15-16-18-20-22-24-26-31-58-152(271)272)49-36-67-213-150(269)102-313-100-139(180(296)251-158(111(9)258)184(300)224-96-147(266)229-122(50-37-68-216-191(200)201)166(282)222-97-149(268)248-156)247-174(290)132(87-115-92-221-120-47-33-32-46-118(115)120)240-163(279)110(8)228-181(297)140-55-42-75-254(140)188(304)136(90-143(198)262)244-186(302)157(108(6)14-2)250-177(293)135(91-154(275)276)243-182(298)141-56-43-76-255(141)189(305)160(113(11)260)253-172(288)126(54-41-72-220-195(208)209)238-187(303)159(112(10)259)252-173(289)128(60-62-153(273)274)234-171(287)129(65-85-312-12)236-178(294)137(99-257)245-176(292)134(89-117-94-211-105-226-117)242-170(286)127(59-61-142(197)261)235-175(291)133(88-116-93-210-104-225-116)241-162(278)109(7)227-167(283)124(52-39-70-218-193(204)205)233-164(280)119(196)98-256/h27-29,32-33,44-47,92-94,104-113,119,121-141,155-160,221,256-260H,13-26,30-31,34-43,48-91,95-103,196H2,1-12H3,(H2,197,261)(H2,198,262)(H2,199,277)(H,210,225)(H,211,226)(H,212,263)(H,213,269)(H,214,264)(H,215,281)(H,222,282)(H,223,299)(H,224,300)(H,227,283)(H,228,297)(H,229,266)(H,230,267)(H,231,270)(H,232,265)(H,233,280)(H,234,287)(H,235,291)(H,236,294)(H,237,301)(H,238,303)(H,239,284)(H,240,279)(H,241,278)(H,242,286)(H,243,298)(H,244,302)(H,245,292)(H,246,285)(H,247,290)(H,248,268)(H,249,295)(H,250,293)(H,251,296)(H,252,289)(H,253,288)(H,271,272)(H,273,274)(H,275,276)(H,306,307)(H4,200,201,216)(H4,202,203,217)(H4,204,205,218)(H4,206,207,219)(H4,208,209,220)/t107-,108-,109-,110-,111+,112+,113+,119-,121+,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,155-,156-,157-,158-,159-,160-/m0/s1

Standard InChI Key:  OTASYVHWCCCDIC-MNBCNWOQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4744467

   ---

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: 4495.25

Molecular Weight (Monoisotopic): 4492.3042

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