(4R)-4-[[(2R)-1-[(2R)-2-[[(2R)-1-[(2R)-2-[[(2R,3S)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-carboxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxy-propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[2-[[2-(carboxymethylamino)-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

ID: ALA5275219

Max Phase: Preclinical

Molecular Formula: C139H184N34O40S2

Molecular Weight: 3035.33

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CC(=O)O)NC(=O)CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CS)C(=O)N[C@@H](C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)O)[C@H](C)O

Standard InChI:  InChI=1S/C139H184N34O40S2/c1-71(2)49-91(160-131(206)107-23-14-48-173(107)138(213)102(67-175)166-128(203)103(68-214)168-125(200)96(56-79-62-144-70-151-79)159-127(202)101(66-174)165-122(197)93(51-74-27-35-81(178)36-28-74)157-126(201)97(57-113(186)187)152-109(181)59-141)120(195)154-89(20-10-44-145-139(142)143)118(193)156-92(50-73-25-33-80(177)34-26-73)121(196)162-98(52-75-29-37-82(179)38-30-75)135(210)170-45-12-22-106(170)132(207)161-95(55-78-61-147-87-18-7-5-16-85(78)87)124(199)158-94(54-77-60-146-86-17-6-4-15-84(77)86)123(198)153-88(19-8-9-43-140)119(194)167-104(69-215)129(204)169-116(72(3)176)134(209)164-99(53-76-31-39-83(180)40-32-76)136(211)171-46-13-24-108(171)133(208)163-100(58-114(188)189)137(212)172-47-11-21-105(172)130(205)155-90(41-42-112(184)185)117(192)150-64-111(183)148-63-110(182)149-65-115(190)191/h4-7,15-18,25-40,60-62,70-72,88-108,116,146-147,174-180,214-215H,8-14,19-24,41-59,63-69,140-141H2,1-3H3,(H,144,151)(H,148,183)(H,149,182)(H,150,192)(H,152,181)(H,153,198)(H,154,195)(H,155,205)(H,156,193)(H,157,201)(H,158,199)(H,159,202)(H,160,206)(H,161,207)(H,162,196)(H,163,208)(H,164,209)(H,165,197)(H,166,203)(H,167,194)(H,168,200)(H,169,204)(H,184,185)(H,186,187)(H,188,189)(H,190,191)(H4,142,143,145)/t72-,88+,89-,90+,91-,92-,93+,94+,95+,96+,97+,98-,99+,100+,101+,102+,103+,104+,105+,106+,107-,108+,116+/m0/s1

Standard InChI Key:  FIGRCOORSPDJDL-HSEVSOEHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5275219

   ---

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: 3035.33

Molecular Weight (Monoisotopic): 3033.2850

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