(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]-methyl-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: ALA4740403

PubChem CID: 162644539

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)[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)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/c1-14-17-35-96-135(239)194-100(49-51-121(229)230)138(242)212-127(85(11)219)153(257)196-98(39-27-56-181-159(170)171)137(241)211-128(86(12)220)154(258)206-110(75-262-77-119(227)178-53-24-23-52-177-118(226)76-261-74-109(145(249)204-108(73-217)143(247)193-96)205-136(240)99(48-50-114(163)222)195-140(244)105(64-90-68-176-78-188-90)200-130(234)82(8)189-134(238)97(38-26-55-180-158(168)169)192-132(236)93(162)72-216)144(248)202-106(66-122(231)232)142(246)209-125(81(7)16-3)152(256)203-107(65-115(164)223)156(260)215-60-30-42-112(215)147(251)190-83(9)131(235)199-104(63-89-67-184-94-36-22-21-34-92(89)94)139(243)201-103(62-88-44-46-91(221)47-45-88)141(245)210-126(84(10)218)150(254)186-69-116(224)191-95(37-25-54-179-157(166)167)133(237)185-70-117(225)207-124(80(6)15-2)151(255)197-101(40-28-57-182-160(172)173)155(259)214-59-31-43-113(214)148(252)208-123(79(4)5)149(253)187-71-120(228)213(13)111(41-29-58-183-161(174)175)146(250)198-102(129(165)233)61-87-32-19-18-20-33-87/h18-22,32-34,36,44-47,67-68,78-86,93,95-113,123-128,184,216-221H,14-17,23-31,35,37-43,48-66,69-77,162H2,1-13H3,(H2,163,222)(H2,164,223)(H2,165,233)(H,176,188)(H,177,226)(H,178,227)(H,185,237)(H,186,254)(H,187,253)(H,189,238)(H,190,251)(H,191,224)(H,192,236)(H,193,247)(H,194,239)(H,195,244)(H,196,257)(H,197,255)(H,198,250)(H,199,235)(H,200,234)(H,201,243)(H,202,248)(H,203,256)(H,204,249)(H,205,240)(H,206,258)(H,207,225)(H,208,252)(H,209,246)(H,210,245)(H,211,241)(H,212,242)(H,229,230)(H,231,232)(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+,93-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,123-,124-,125-,126-,127-,128-/m0/s1

Standard InChI Key:  SQMBJEBLVIEORM-FEJFBVIRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4740403

   ---

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