(4S)-4-amino-5-[[(1S)-1-[[(1S)-4-amino-1-[[(1S)-2-[[(1S)-5-amino-1-[[(1S,2R)-1-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-5-amino-1-[[(1S)-2-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-4-amino-1-[[(1S)-2-[[(1S)-1-carboxy-2-hydroxy-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]-3-carboxy-propyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-carboxy-propyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]pentyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]pentyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]carbamoyl]-3-carboxy-propyl]amino]-5-oxo-pentanoic acid

ID: ALA5284169

Max Phase: Preclinical

Molecular Formula: C124H178N30O43

Molecular Weight: 2776.95

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O

Standard InChI:  InChI=1S/C124H178N30O43/c1-61(2)47-80(112(184)145-83(50-67-23-13-9-14-24-67)115(187)146-84(52-69-29-31-71(158)32-30-69)114(186)140-76(35-40-93(129)160)110(182)152-90(58-155)122(194)153-91(59-156)124(196)197)143-121(193)89(56-100(172)173)149-109(181)78(37-43-97(166)167)136-103(175)64(6)134-106(178)77(36-42-96(164)165)141-118(190)86(53-70-57-131-60-132-70)147-119(191)87(54-94(130)161)148-116(188)82(49-66-21-11-8-12-22-66)144-107(179)73(27-17-19-45-125)138-120(192)88(55-99(170)171)150-113(185)81(48-62(3)4)142-117(189)85(51-68-25-15-10-16-26-68)151-123(195)101(65(7)157)154-111(183)74(28-18-20-46-126)135-102(174)63(5)133-105(177)75(34-39-92(128)159)139-108(180)79(38-44-98(168)169)137-104(176)72(127)33-41-95(162)163/h8-16,21-26,29-32,57,60-65,72-91,101,155-158H,17-20,27-28,33-56,58-59,125-127H2,1-7H3,(H2,128,159)(H2,129,160)(H2,130,161)(H,131,132)(H,133,177)(H,134,178)(H,135,174)(H,136,175)(H,137,176)(H,138,192)(H,139,180)(H,140,186)(H,141,190)(H,142,189)(H,143,193)(H,144,179)(H,145,184)(H,146,187)(H,147,191)(H,148,188)(H,149,181)(H,150,185)(H,151,195)(H,152,182)(H,153,194)(H,154,183)(H,162,163)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H,172,173)(H,196,197)/t63-,64-,65+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,101-/m0/s1

Standard InChI Key:  AXBKZEBXZFDTMV-NFJLVMAISA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5284169

   ---

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: 2776.95

Molecular Weight (Monoisotopic): 2775.2664

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