(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-[2-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-2-oxo-ethyl]-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]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)-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)-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: ALA4742339

PubChem CID: 162646541

Max Phase: Preclinical

Molecular Formula: C161H254N54O45S2

Molecular Weight: 3730.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[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)CSCC(=O)NCCCCNC(=O)CSC[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](CCCNC(=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)CC(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O

Standard InChI:  InChI=1S/C161H254N54O45S2/c1-13-16-35-97-136(240)196-101(48-50-122(230)231)139(243)213-128(85(11)219)153(257)198-99(39-27-56-182-160(172)173)138(242)212-129(86(12)220)154(258)207-111(75-262-77-121(229)178-52-23-22-51-177-120(228)76-261-74-110(146(250)205-109(73-217)144(248)195-97)206-137(241)100(47-49-114(163)222)197-141(245)106(63-91-68-176-78-188-91)201-131(235)82(8)189-135(239)98(38-26-55-181-159(170)171)194-133(237)94(162)72-216)145(249)203-107(66-123(232)233)143(247)210-126(81(7)15-3)152(256)204-108(65-115(164)223)156(260)215-59-29-41-112(215)147(251)190-83(9)132(236)200-105(62-89-67-184-95-36-21-20-34-93(89)95)140(244)202-104(61-88-43-45-92(221)46-44-88)142(246)211-127(84(10)218)150(254)187-70-118(226)192-96(37-25-54-180-158(168)169)134(238)185-71-119(227)208-125(80(6)14-2)151(255)199-102(40-28-57-183-161(174)175)155(259)214-58-30-42-113(214)148(252)209-124(79(4)5)149(253)186-69-117(225)191-90(33-24-53-179-157(166)167)64-116(224)193-103(130(165)234)60-87-31-18-17-19-32-87/h17-21,31-32,34,36,43-46,67-68,78-86,90,94,96-113,124-129,184,216-221H,13-16,22-30,33,35,37-42,47-66,69-77,162H2,1-12H3,(H2,163,222)(H2,164,223)(H2,165,234)(H,176,188)(H,177,228)(H,178,229)(H,185,238)(H,186,253)(H,187,254)(H,189,239)(H,190,251)(H,191,225)(H,192,226)(H,193,224)(H,194,237)(H,195,248)(H,196,240)(H,197,245)(H,198,257)(H,199,255)(H,200,236)(H,201,235)(H,202,244)(H,203,249)(H,204,256)(H,205,250)(H,206,241)(H,207,258)(H,208,227)(H,209,252)(H,210,247)(H,211,246)(H,212,242)(H,213,243)(H,230,231)(H,232,233)(H4,166,167,179)(H4,168,169,180)(H4,170,171,181)(H4,172,173,182)(H4,174,175,183)/t80-,81-,82-,83-,84+,85+,86+,90-,94-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,124-,125-,126-,127-,128-,129-/m0/s1

Standard InChI Key:  ZPZNVQAFFXRWDV-UBHHIFFGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4742339

   ---

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: 3730.27

Molecular Weight (Monoisotopic): 3727.8689

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