18-[[(1S)-5-[3-[2-[2-[3-[2-[2-[[(3R,12R,18R,24S,27S,30S,33S,36S)-18-[[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]-3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxy-propanoyl]amino]-3-methyl-pentanoyl]amino]-24-[(1R)-1-hydroxyethyl]-27-[(4-hydroxyphenyl)methyl]-30-(1H-indol-3-ylmethyl)-33-methyl-2,7,14,20,23,26,29,32,35-nonaoxo-5,16-dithia-1,8,13,19,22,25,28,31,34-nonazabicyclo[34.3.0]nonatriacontane-12-carbonyl]amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-carboxy-pentyl]amino]-18-oxo-octadecanoic acid

ID: ALA4743065

PubChem CID: 162647069

Max Phase: Preclinical

Molecular Formula: C147H232N34O39S2

Molecular Weight: 3163.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)CNC(=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](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)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)NCC(=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/C147H232N34O39S2/c1-10-88(5)124(140(210)169-101(46-35-61-159-147(152)153)142(212)179-64-37-49-111(179)137(207)176-123(87(3)4)138(208)162-80-115(188)165-100(45-34-60-158-146(150)151)131(201)170-103(127(149)197)75-93-39-25-24-26-40-93)175-117(190)82-161-130(200)107-83-221-86-119(192)166-99(129(199)157-63-70-220-74-72-218-68-57-113(186)156-62-69-219-73-71-217-67-56-112(185)154-58-32-31-43-102(145(215)216)167-114(187)50-27-22-20-18-16-14-12-13-15-17-19-21-23-28-51-120(193)194)44-33-59-155-118(191)85-222-84-108(174-141(211)125(89(6)11-2)177-134(204)106(78-121(195)196)173-136(206)110-48-38-66-181(110)144(214)122(148)91(8)182)143(213)180-65-36-47-109(180)135(205)164-90(7)128(198)171-105(77-95-79-160-98-42-30-29-41-97(95)98)132(202)172-104(76-94-52-54-96(184)55-53-94)133(203)178-126(92(9)183)139(209)163-81-116(189)168-107/h24-26,29-30,39-42,52-55,79,87-92,99-111,122-126,160,182-184H,10-23,27-28,31-38,43-51,56-78,80-86,148H2,1-9H3,(H2,149,197)(H,154,185)(H,155,191)(H,156,186)(H,157,199)(H,161,200)(H,162,208)(H,163,209)(H,164,205)(H,165,188)(H,166,192)(H,167,187)(H,168,189)(H,169,210)(H,170,201)(H,171,198)(H,172,202)(H,173,206)(H,174,211)(H,175,190)(H,176,207)(H,177,204)(H,178,203)(H,193,194)(H,195,196)(H,215,216)(H4,150,151,158)(H4,152,153,159)/t88-,89-,90-,91+,92+,99+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,122-,123-,124-,125-,126-/m0/s1

Standard InChI Key:  BPJXEOUTNRQKLW-XQNAHPBPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4743065

   ---

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: 3163.81

Molecular Weight (Monoisotopic): 3161.6657

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