(3S)-4-[[(1S,2S)-1-[[(1S)-3-amino-1-[(2S)-2-[[(1S)-2-[[(3R,6S,12S,18S,21S,24S,33R)-3-[(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]-12-(3-guanidinopropyl)-18-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-6-[(1S)-1-methylpropyl]-5,8,11,14,17,20,23,28,35-nonaoxo-33-[2-[2-[3-oxo-3-[2-[2-[2-(tetradecanoylamino)ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethylcarbamoyl]-1,26-dithia-4,7,10,13,16,19,22,29,34-nonazacyclohexatriacont-24-yl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-3-oxo-propyl]carbamoyl]-2-methyl-butyl]amino]-3-[[(2R)-1-[(2S,3R)-2-amino-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxo-butanoic acid

ID: ALA4740572

PubChem CID: 162645089

Max Phase: Preclinical

Molecular Formula: C129H211N33O35S2

Molecular Weight: 2848.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@H]1CCCNC(=O)CSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)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)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)CSCC(=O)N1

Standard InChI:  InChI=1S/C129H211N33O35S2/c1-11-14-15-16-17-18-19-20-21-22-26-41-97(167)138-50-57-195-62-63-196-58-51-139-98(168)46-56-194-60-61-197-59-52-140-112(178)84-35-27-47-137-102(172)73-198-71-91(154-111(177)78(8)146-118(184)93-38-30-53-160(93)125(191)90(66-96(130)166)153-124(190)108(77(7)13-3)158-116(182)89(67-104(174)175)152-119(185)94-39-32-55-162(94)127(193)105(131)79(9)163)117(183)151-88(65-82-42-44-83(165)45-43-82)115(181)159-109(80(10)164)122(188)145-69-99(169)147-85(36-28-48-141-128(133)134)113(179)143-70-101(171)156-107(76(6)12-2)123(189)155-92(72-199-74-103(173)149-84)126(192)161-54-31-40-95(161)120(186)157-106(75(4)5)121(187)144-68-100(170)148-86(37-29-49-142-129(135)136)114(180)150-87(110(132)176)64-81-33-24-23-25-34-81/h23-25,33-34,42-45,75-80,84-95,105-109,163-165H,11-22,26-32,35-41,46-74,131H2,1-10H3,(H2,130,166)(H2,132,176)(H,137,172)(H,138,167)(H,139,168)(H,140,178)(H,143,179)(H,144,187)(H,145,188)(H,146,184)(H,147,169)(H,148,170)(H,149,173)(H,150,180)(H,151,183)(H,152,185)(H,153,190)(H,154,177)(H,155,189)(H,156,171)(H,157,186)(H,158,182)(H,159,181)(H,174,175)(H4,133,134,141)(H4,135,136,142)/t76-,77-,78-,79+,80+,84+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,105-,106-,107-,108-,109-/m0/s1

Standard InChI Key:  MBJFAVPMFOTYJE-WBGUFZINSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4740572

   ---

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: 2848.44

Molecular Weight (Monoisotopic): 2846.5187

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