(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[3-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-oxo-pentanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methyl-propanoyl]amino]-3-(4-bromophenyl)propanoic acid

ID: ALA4464954

Chembl Id: CHEMBL4464954

PubChem CID: 155530998

Max Phase: Preclinical

Molecular Formula: C126H196BrN35O29

Molecular Weight: 2745.07

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O

Standard InChI:  InChI=1S/C126H196BrN35O29/c1-6-7-31-92(115(177)160-126(4,5)120(183)159-98(119(181)182)70-79-40-42-80(127)43-41-79)153-116(178)100-38-23-54-161(100)104(166)73-145-105(167)87(32-15-17-47-128)148-113(175)97(71-81-72-139-76-146-81)157-114(176)99(74-163)158-111(173)95(68-77(2)3)155-109(171)91(36-21-51-142-123(135)136)152-117(179)101-39-24-55-162(101)118(180)94(37-22-52-143-124(137)138)154-110(172)93(44-45-102(130)164)151-108(170)89(34-19-49-140-121(131)132)149-107(169)90(35-20-50-141-122(133)134)150-112(174)96(69-78-25-9-8-10-26-78)156-106(168)88(33-16-18-48-129)147-103(165)46-56-185-58-60-187-62-64-189-66-67-190-65-63-188-61-59-186-57-53-144-125(184)191-75-86-84-29-13-11-27-82(84)83-28-12-14-30-85(83)86/h8-14,25-30,40-43,72,76-77,86-101,163H,6-7,15-24,31-39,44-71,73-75,128-129H2,1-5H3,(H2,130,164)(H,139,146)(H,144,184)(H,145,167)(H,147,165)(H,148,175)(H,149,169)(H,150,174)(H,151,170)(H,152,179)(H,153,178)(H,154,172)(H,155,171)(H,156,168)(H,157,176)(H,158,173)(H,159,183)(H,160,177)(H,181,182)(H4,131,132,140)(H4,133,134,141)(H4,135,136,142)(H4,137,138,143)/t87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-/m0/s1

Standard InChI Key:  SDGYDANVNBTKMS-YITLRHEISA-N

Alternative Forms

1. Parent:

   

   ALA4464954

   ---

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: 2745.07

Molecular Weight (Monoisotopic): 2742.4122

AlogP: ┄

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HBA: ┄

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#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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Np Likeness Score: ┄

References

1. Fischer C, Lamer T, Wang W, McKinnie SMK, Iturrioz X, Llorens-Cortes C, Oudit GY, Vederas JC..  (2019)  Plasma kallikrein cleaves and inactivates apelin-17: Palmitoyl- and PEG-extended apelin-17 analogs as metabolically stable blood pressure-lowering agents.,  166  [PMID:30690406] [10.1016/j.ejmech.2019.01.040]

Source

Source(1):

• Scientific Literature