(3S,6S,9S,12S,15S,21S)-6-((1H-imidazol-5-yl)methyl)-1-((S)-1-((S)-2-aminohexanoyl)pyrrolidin-2-yl)-21-benzyl-12-(3-guanidinopropyl)-9-(hydroxymethyl)-3-isobutyl-15-isopropyl-18,18-dimethyl-1,4,7,10,13,16,19-heptaoxo-2,5,8,11,14,17,20-heptaazadocosan-22-oic acid

ID: ALA4776028

PubChem CID: 162643806

Max Phase: Preclinical

Molecular Formula: C50H80N14O11

Molecular Weight: 1053.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C

Standard InChI:  InChI=1S/C50H80N14O11/c1-8-9-17-32(51)46(72)64-21-14-19-38(64)44(70)59-34(22-28(2)3)41(67)58-35(24-31-25-54-27-56-31)42(68)60-37(26-65)43(69)57-33(18-13-20-55-49(52)53)40(66)62-39(29(4)5)45(71)63-50(6,7)48(75)61-36(47(73)74)23-30-15-11-10-12-16-30/h10-12,15-16,25,27-29,32-39,65H,8-9,13-14,17-24,26,51H2,1-7H3,(H,54,56)(H,57,69)(H,58,67)(H,59,70)(H,60,68)(H,61,75)(H,62,66)(H,63,71)(H,73,74)(H4,52,53,55)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1

Standard InChI Key:  OOMPSAASMRFHFC-FDISYFBBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4776028

   ---

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: 1053.28

Molecular Weight (Monoisotopic): 1052.6131

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. Trân K,Murza A,Sainsily X,Delile E,Couvineau P,Côté J,Coquerel D,Peloquin M,Auger-Messier M,Bouvier M,Lesur O,Sarret P,Marsault É.  (2021)  Structure-Activity Relationship and Bioactivity of Short Analogues of ELABELA as Agonists of the Apelin Receptor.,  64  (1.0): [PMID:33350824] [10.1021/acs.jmedchem.0c01547]

Source

Source(1):

• Scientific Literature