(2R)-2-[[(2R)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-3-methyl-pentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxo-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

ID: ALA5281306

Max Phase: Preclinical

Molecular Formula: C68H91N13O20

Molecular Weight: 1410.55

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O

Standard InChI:  InChI=1S/C68H91N13O20/c1-6-35(2)55(63(95)71-33-53(89)73-48(30-40-14-20-43(85)21-15-40)60(92)74-47(26-27-52(70)88)67(99)81-28-10-13-51(81)62(94)76-50(68(100)101)32-42-18-24-45(87)25-19-42)77-54(90)34-72-64(96)56(36(3)82)79-66(98)58(38(5)84)80-65(97)57(37(4)83)78-61(93)49(31-41-16-22-44(86)23-17-41)75-59(91)46(69)29-39-11-8-7-9-12-39/h7-9,11-12,14-25,35-38,46-51,55-58,82-87H,6,10,13,26-34,69H2,1-5H3,(H2,70,88)(H,71,95)(H,72,96)(H,73,89)(H,74,92)(H,75,91)(H,76,94)(H,77,90)(H,78,93)(H,79,98)(H,80,97)(H,100,101)/t35-,36+,37+,38+,46-,47-,48-,49-,50+,51+,55-,56-,57-,58-/m0/s1

Standard InChI Key:  JKUAQYQSZCUUFW-FXLKCYOMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5281306

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1410.55

Molecular Weight (Monoisotopic): 1409.6503

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. Xiu S, Dick A, Ju H, Mirzaie S, Abdi F, Cocklin S, Zhan P, Liu X..  (2020)  Inhibitors of SARS-CoV-2 Entry: Current and Future Opportunities.,  63  (21.0): [PMID:32539378] [10.1021/acs.jmedchem.0c00502]

Source

Source(1):

• Scientific Literature