(S)-2-((S)-1-((3S,6S,9S,12S,15S)-6-((1H-imidazol-5-yl)methyl)-1-((S)-1-((S)-2-aminohexanoyl)pyrrolidin-2-yl)-12-(3-guanidinopropyl)-9-(hydroxymethyl)-3-isobutyl-15-isopropyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidine-2-carboxamido)-3-phenylpropanoic acid

ID: ALA4780831

PubChem CID: 162663096

Max Phase: Preclinical

Molecular Formula: C51H80N14O11

Molecular Weight: 1065.29

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)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C

Standard InChI:  InChI=1S/C51H80N14O11/c1-6-7-16-33(52)48(73)64-21-12-18-39(64)46(71)60-35(23-29(2)3)43(68)59-36(25-32-26-55-28-57-32)44(69)62-38(27-66)45(70)58-34(17-11-20-56-51(53)54)42(67)63-41(30(4)5)49(74)65-22-13-19-40(65)47(72)61-37(50(75)76)24-31-14-9-8-10-15-31/h8-10,14-15,26,28-30,33-41,66H,6-7,11-13,16-25,27,52H2,1-5H3,(H,55,57)(H,58,70)(H,59,68)(H,60,71)(H,61,72)(H,62,69)(H,63,67)(H,75,76)(H4,53,54,56)/t33-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1

Standard InChI Key:  TZDNIHFDUKUIIF-JBRKIFEHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4780831

   ---

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: 1065.29

Molecular Weight (Monoisotopic): 1064.6131

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