(2S)-5-[[(1R)-2-[[(1S)-1-[(2S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-1-[(2S)-2-[[(1S)-1-benzyl-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-4-guanidino-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-imidazol-4-ylmethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]pyrrolidine-1-carbonyl]-3-methylsulfanyl-propyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-2-(hexadecanoylamino)-5-oxo-pentanoic acid

ID: ALA4745863

Chembl Id: CHEMBL4745863

PubChem CID: 162648285

Max Phase: Preclinical

Molecular Formula: C79H128N18O16S2

Molecular Weight: 1650.14

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)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(N)=O)C(C)C)C(=O)O

Standard InChI:  InChI=1S/C79H128N18O16S2/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-33-64(99)86-55(78(112)113)34-35-65(100)87-60(47-114)72(106)89-54(36-41-115-6)75(109)96-39-25-31-62(96)73(107)91-56(42-49(2)3)69(103)90-57(44-52-45-83-48-85-52)70(104)93-59(46-98)71(105)88-53(29-23-37-84-79(81)82)68(102)94-66(50(4)5)77(111)97-40-26-32-63(97)74(108)92-58(43-51-27-20-19-21-28-51)76(110)95-38-24-30-61(95)67(80)101/h19-21,27-28,45,48-50,53-63,66,98,114H,7-18,22-26,29-44,46-47H2,1-6H3,(H2,80,101)(H,83,85)(H,86,99)(H,87,100)(H,88,105)(H,89,106)(H,90,103)(H,91,107)(H,92,108)(H,93,104)(H,94,102)(H,112,113)(H4,81,82,84)/t53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,66-/m0/s1

Standard InChI Key:  DTXGMUGHXAGIJV-AJXWOIMWSA-N

Alternative Forms

1. Parent:

   

   ALA4745863

   ---

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: 1650.14

Molecular Weight (Monoisotopic): 1648.9197

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. Wang C,Xiong M,Yang C,Yang D,Zheng J,Fan Y,Wang S,Gai Y,Lan X,Chen H,Zheng L,Huang K.  (2020)  PEGylated and Acylated Elabela Analogues Show Enhanced Receptor Binding, Prolonged Stability, and Remedy of Acute Kidney Injury.,  63  (24.0): [PMID:33290073] [10.1021/acs.jmedchem.0c01913]

Source

Source(1):

• Scientific Literature