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

ID: ALA4778519

PubChem CID: 162661955

Max Phase: Preclinical

Molecular Formula: C63H91N13O12

Molecular Weight: 1222.50

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](Cc1ccc2ccccc2c1)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)N1CCC[C@H]1C(=O)O)C(C)C

Standard InChI:  InChI=1S/C63H91N13O12/c1-6-7-21-43(64)59(84)74-29-14-23-49(74)57(82)70-45(32-37(2)3)54(79)69-46(35-40-26-27-41-19-11-12-20-42(41)33-40)55(80)72-48(36-77)56(81)68-44(22-13-28-67-63(65)66)53(78)73-52(38(4)5)61(86)75-30-15-24-50(75)58(83)71-47(34-39-17-9-8-10-18-39)60(85)76-31-16-25-51(76)62(87)88/h8-12,17-20,26-27,33,37-38,43-52,77H,6-7,13-16,21-25,28-32,34-36,64H2,1-5H3,(H,68,81)(H,69,79)(H,70,82)(H,71,83)(H,72,80)(H,73,78)(H,87,88)(H4,65,66,67)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1

Standard InChI Key:  WZXGYVZMFWCVNS-XVPUUEGOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4778519

   ---

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: 1222.50

Molecular Weight (Monoisotopic): 1221.6910

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