18-[2-[2-[2-[2-[[(3S,6R,15R,21R,24S,27S,30S,33S,36S)-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]-6-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxy-propanoyl]amino]-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]ethoxy]ethylamino]-18-oxo-octadecanoic acid

ID: ALA4776384

PubChem CID: 162643656

Max Phase: Preclinical

Molecular Formula: C137H216N36O35S2

Molecular Weight: 2991.59

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)NCCOCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)CCCNC(=O)CSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)[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/C137H216N36O35S2/c1-8-80(4)114(130(201)160-93(42-31-55-152-137(145)146)132(203)171-58-33-45-103(171)128(199)169-113(79(2)3)129(200)155-73-106(179)157-92(41-30-54-151-136(143)144)120(191)161-94(116(140)187)67-84-35-22-21-23-36-84)168-107(180)74-154-119(190)91(40-29-53-150-135(141)142)159-124(195)100-76-210-78-109(182)158-90(118(189)149-57-62-207-64-66-208-65-63-206-61-56-148-105(178)46-24-19-17-15-13-11-9-10-12-14-16-18-20-25-47-110(183)184)39-28-52-147-108(181)77-209-75-99(166-122(193)97(71-111(185)186)164-127(198)102-44-34-60-173(102)134(205)112(139)82(6)174)125(196)165-98(70-104(138)177)133(204)172-59-32-43-101(172)126(197)156-81(5)117(188)162-96(69-86-72-153-89-38-27-26-37-88(86)89)121(192)163-95(68-85-48-50-87(176)51-49-85)123(194)170-115(83(7)175)131(202)167-100/h21-23,26-27,35-38,48-51,72,79-83,90-103,112-115,153,174-176H,8-20,24-25,28-34,39-47,52-71,73-78,139H2,1-7H3,(H2,138,177)(H2,140,187)(H,147,181)(H,148,178)(H,149,189)(H,154,190)(H,155,200)(H,156,197)(H,157,179)(H,158,182)(H,159,195)(H,160,201)(H,161,191)(H,162,188)(H,163,192)(H,164,198)(H,165,196)(H,166,193)(H,167,202)(H,168,180)(H,169,199)(H,170,194)(H,183,184)(H,185,186)(H4,141,142,150)(H4,143,144,151)(H4,145,146,152)/t80-,81-,82+,83+,90+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,112-,113-,114-,115-/m0/s1

Standard InChI Key:  HKWOTUFTAWRKJZ-PLWVPSQCSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4776384

   ---

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: 2991.59

Molecular Weight (Monoisotopic): 2989.5670

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