18-[2-[2-[2-[2-[[(3S,6S,9S,11R,20R,26R,29S,32S,35S)-26-[[(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]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-3-(2-amino-2-oxo-ethyl)-11-[[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]carbamoyl]-9-(carboxymethyl)-29-(1H-indol-3-ylmethyl)-32-methyl-6-[(1S)-1-methylpropyl]-2,5,8,15,22,28,31,34-octaoxo-13,24-dithia-1,4,7,10,16,21,27,30,33-nonazabicyclo[33.3.0]octatriacontane-20-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-18-oxo-octadecanoic acid

ID: ALA4743383

PubChem CID: 162646602

Max Phase: Preclinical

Molecular Formula: C131H214N36O34S2

Molecular Weight: 2901.50

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)CNC(=O)[C@@H](NC(=O)[C@@H]1CSCC(=O)N[C@@H](C(=O)NCCOCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)CCCNC(=O)CSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)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)N1)[C@@H](C)O)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/C131H214N36O34S2/c1-10-76(5)107(125(195)156-88(44-34-52-146-131(139)140)127(197)166-55-36-46-96(166)122(192)162-106(75(3)4)123(193)149-68-100(173)154-87(43-33-51-145-130(137)138)116(186)157-89(111(133)181)63-81-37-25-24-26-38-81)161-101(174)70-148-115(185)86(42-32-50-144-129(135)136)153-99(172)69-150-124(194)110(80(9)169)165-120(190)94-72-203-74-103(176)155-85(114(184)143-54-58-200-60-62-201-61-59-199-57-53-142-98(171)47-27-22-20-18-16-14-12-13-15-17-19-21-23-28-48-104(177)178)41-31-49-141-102(175)73-202-71-93(119(189)164-109(79(8)168)112(134)182)152-91(66-105(179)180)118(188)163-108(77(6)11-2)126(196)159-92(65-97(132)170)128(198)167-56-35-45-95(167)121(191)151-78(7)113(183)158-90(117(187)160-94)64-82-67-147-84-40-30-29-39-83(82)84/h24-26,29-30,37-40,67,75-80,85-96,106-110,147,152,168-169H,10-23,27-28,31-36,41-66,68-74H2,1-9H3,(H2,132,170)(H2,133,181)(H2,134,182)(H,141,175)(H,142,171)(H,143,184)(H,148,185)(H,149,193)(H,150,194)(H,151,191)(H,153,172)(H,154,173)(H,155,176)(H,156,195)(H,157,186)(H,158,183)(H,159,196)(H,160,187)(H,161,174)(H,162,192)(H,163,188)(H,164,189)(H,165,190)(H,177,178)(H,179,180)(H4,135,136,144)(H4,137,138,145)(H4,139,140,146)/t76-,77-,78-,79+,80+,85+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,106-,107-,108-,109-,110-/m0/s1

Standard InChI Key:  IPIGFSKZGPMZAL-VPIDZPJMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4743383

   ---

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: 2901.50

Molecular Weight (Monoisotopic): 2899.5565

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