(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]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-5-guanidino-pentyl]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)-33-[2-[2-[3-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethylamino]-3-oxo-propoxy]ethoxy]ethylcarbamoyl]-5,8,11,14,17,20,23,28,35-nonaoxo-1,26-dithia-4,7,10,13,16,19,22,29,34-nonazacyclohexatriacontane-3-carbonyl]amino]-4-oxo-butanoic acid

ID: ALA4745052

PubChem CID: 162649064

Max Phase: Preclinical

Molecular Formula: C193H315N57O52S2

Molecular Weight: 4330.12

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCC(=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](CCCCNC(=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@@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/C193H315N57O52S2/c1-14-18-20-21-22-23-24-25-26-27-28-29-30-31-35-60-145(259)210-76-82-300-87-88-301-83-77-211-146(260)69-81-299-85-86-302-84-78-212-164(274)124-53-40-71-209-150(264)104-303-102-139(241-169(279)129(65-67-143(195)257)231-173(283)135(92-118-96-208-106-222-118)236-161(271)110(9)223-166(276)127(55-42-73-215-191(202)203)228-163(273)121(194)100-251)178(288)240-138(101-252)176(286)229-126(50-19-15-2)168(278)230-130(66-68-152(266)267)171(281)248-158(113(12)254)185(295)232-128(56-43-74-216-192(204)205)170(280)247-159(114(13)255)186(296)242-140(103-304-105-151(265)227-124)177(287)238-136(94-153(268)269)175(285)245-156(109(8)17-4)184(294)239-137(93-144(196)258)188(298)250-80-45-58-141(250)179(289)224-111(10)162(272)235-134(91-117-95-218-122-51-37-36-49-120(117)122)172(282)237-133(90-116-61-63-119(256)64-62-116)174(284)246-157(112(11)253)182(292)221-98-147(261)225-123(52-38-39-70-213-189(198)199)165(275)219-99-149(263)243-155(108(7)16-3)183(293)233-131(57-44-75-217-193(206)207)187(297)249-79-46-59-142(249)180(290)244-154(107(5)6)181(291)220-97-148(262)226-125(54-41-72-214-190(200)201)167(277)234-132(160(197)270)89-115-47-33-32-34-48-115/h32-34,36-37,47-49,51,61-64,95-96,106-114,121,123-142,154-159,218,251-256H,14-31,35,38-46,50,52-60,65-94,97-105,194H2,1-13H3,(H2,195,257)(H2,196,258)(H2,197,270)(H,208,222)(H,209,264)(H,210,259)(H,211,260)(H,212,274)(H,219,275)(H,220,291)(H,221,292)(H,223,276)(H,224,289)(H,225,261)(H,226,262)(H,227,265)(H,228,273)(H,229,286)(H,230,278)(H,231,283)(H,232,295)(H,233,293)(H,234,277)(H,235,272)(H,236,271)(H,237,282)(H,238,287)(H,239,294)(H,240,288)(H,241,279)(H,242,296)(H,243,263)(H,244,290)(H,245,285)(H,246,284)(H,247,280)(H,248,281)(H,266,267)(H,268,269)(H4,198,199,213)(H4,200,201,214)(H4,202,203,215)(H4,204,205,216)(H4,206,207,217)/t108-,109-,110-,111-,112+,113+,114+,121-,123-,124+,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,154-,155-,156-,157-,158-,159-/m0/s1

Standard InChI Key:  CJLSCRVGUOMCKT-VEKPCFHGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4745052

   ---

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: 4330.12

Molecular Weight (Monoisotopic): 4327.3198

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