(2R,3S)-2-[[(2R)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxo-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoic acid

ID: ALA5277148

Max Phase: Preclinical

Molecular Formula: C73H102N14O17

Molecular Weight: 1447.70

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)C(C)C)C(=O)O

Standard InChI:  InChI=1S/C73H102N14O17/c1-7-43(6)63(73(103)104)86-70(100)58-17-13-33-87(58)72(102)52(30-31-59(76)91)81-66(96)55(36-45-18-24-48(88)25-19-45)79-61(93)40-77-64(94)51(16-11-12-32-74)80-68(98)56(37-46-20-26-49(89)27-21-46)84-71(101)62(42(4)5)85-69(99)57(38-47-22-28-50(90)29-23-47)83-65(95)53(34-41(2)3)82-67(97)54(78-60(92)39-75)35-44-14-9-8-10-15-44/h8-10,14-15,18-29,41-43,51-58,62-63,88-90H,7,11-13,16-17,30-40,74-75H2,1-6H3,(H2,76,91)(H,77,94)(H,78,92)(H,79,93)(H,80,98)(H,81,96)(H,82,97)(H,83,95)(H,84,101)(H,85,99)(H,86,100)(H,103,104)/t43-,51-,52-,53-,54-,55-,56-,57-,58+,62-,63+/m0/s1

Standard InChI Key:  MWEXQFDOYROPDJ-LGXKEZDMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5277148

   ---

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: 1447.70

Molecular Weight (Monoisotopic): 1446.7547

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