18-[[(1S)-5-[3-[2-[2-[3-[2-[2-[[(3S,6R,15R,21R,24S,27S,30S,33S,36S)-6-[[(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]-21-[[(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]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]carbamoyl]-3-(2-amino-2-oxo-ethyl)-24-[(1R)-1-hydroxyethyl]-27-[(4-hydroxyphenyl)methyl]-30-(1H-indol-3-ylmethyl)-33-methyl-2,5,10,17,23,26,29,32,35-nonaoxo-8,19-dithia-1,4,11,16,22,25,28,31,34-nonazabicyclo[34.3.0]nonatriacontane-15-carbonyl]amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-carboxy-pentyl]amino]-18-oxo-octadecanoic acid

ID: ALA4741549

PubChem CID: 162645338

Max Phase: Preclinical

Molecular Formula: C201H320N60O57S3

Molecular Weight: 4585.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSCC(=O)N[C@@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCCNC(=O)CSC[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(=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@@H](C)O)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C

Standard InChI:  InChI=1S/C201H320N60O57S3/c1-11-111(4)162(190(307)243-134(52-38-75-226-201(214)215)193(310)259-78-40-55-148(259)188(305)255-161(110(2)3)189(306)229-100-154(273)234-128(49-35-72-223-198(208)209)173(290)244-136(166(205)283)90-117-42-25-24-26-43-117)254-155(274)101-228-171(288)127(48-34-71-222-197(206)207)238-184(301)145-105-321-107-157(276)235-126(170(287)221-77-84-318-88-86-316-82-67-152(271)220-76-83-317-87-85-315-81-66-151(270)218-69-32-31-46-135(196(313)314)236-153(272)56-27-22-20-18-16-14-12-13-15-17-19-21-23-28-57-158(277)278)47-33-70-219-156(275)106-320-104-144(185(302)250-142(95-150(204)269)194(311)260-79-39-53-146(260)186(303)233-113(6)168(285)245-138(92-119-97-227-125-45-30-29-44-123(119)125)178(295)247-137(91-118-58-60-122(267)61-59-118)182(299)257-164(115(8)265)192(309)253-145)252-181(298)141(96-160(281)282)249-187(304)147-54-41-80-261(147)195(312)165(116(9)266)258-176(293)130(51-37-74-225-200(212)213)242-191(308)163(114(7)264)256-177(294)132(63-65-159(279)280)239-175(292)133(68-89-319-10)241-183(300)143(103-263)251-180(297)140(94-121-99-217-109-231-121)248-174(291)131(62-64-149(203)268)240-179(296)139(93-120-98-216-108-230-120)246-167(284)112(5)232-172(289)129(50-36-73-224-199(210)211)237-169(286)124(202)102-262/h24-26,29-30,42-45,58-61,97-99,108-116,124,126-148,161-165,227,262-267H,11-23,27-28,31-41,46-57,62-96,100-107,202H2,1-10H3,(H2,203,268)(H2,204,269)(H2,205,283)(H,216,230)(H,217,231)(H,218,270)(H,219,275)(H,220,271)(H,221,287)(H,228,288)(H,229,306)(H,232,289)(H,233,303)(H,234,273)(H,235,276)(H,236,272)(H,237,286)(H,238,301)(H,239,292)(H,240,296)(H,241,300)(H,242,308)(H,243,307)(H,244,290)(H,245,285)(H,246,284)(H,247,295)(H,248,291)(H,249,304)(H,250,302)(H,251,297)(H,252,298)(H,253,309)(H,254,274)(H,255,305)(H,256,294)(H,257,299)(H,258,293)(H,277,278)(H,279,280)(H,281,282)(H,313,314)(H4,206,207,222)(H4,208,209,223)(H4,210,211,224)(H4,212,213,225)(H4,214,215,226)/t111-,112-,113-,114+,115+,116+,124-,126+,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,161-,162-,163-,164-,165-/m0/s1

Standard InChI Key:  BZHBBOHLXYWVCF-WQEKKXSQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4741549

   ---

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: 4585.33

Molecular Weight (Monoisotopic): 4582.3148

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