ID: ALA5282468

Max Phase: Preclinical

Molecular Formula: C135H218N38O49

Molecular Weight: 3157.45

Representations

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

Standard InChI:  InChI=1S/C135H218N38O49/c1-16-60(6)101(168-118(204)79(37-44-94(142)185)153-112(198)75(29-23-25-49-137)151-113(199)76(34-41-91(139)182)155-123(209)86(54-97(145)188)162-116(202)81(39-46-99(190)191)150-110(196)73(138)51-71-30-32-72(181)33-31-71)128(214)148-63(9)108(194)159-85(53-96(144)187)121(207)156-77(35-42-92(140)183)115(201)161-84(52-70-26-20-19-21-27-70)120(206)163-87(55-98(146)189)122(208)152-74(28-22-24-48-136)111(197)147-64(10)109(195)167-102(61(7)17-2)130(216)165-89(57-175)125(211)157-80(38-45-95(143)186)119(205)169-103(62(8)18-3)129(215)158-78(36-43-93(141)184)114(200)154-82(40-47-100(192)193)117(203)164-88(56-174)126(212)160-83(50-59(4)5)124(210)170-106(68(14)179)133(219)173-107(69(15)180)134(220)172-105(67(13)178)132(218)166-90(58-176)127(213)171-104(66(12)177)131(217)149-65(11)135(221)222/h19-21,26-27,30-33,59-69,73-90,101-107,174-181H,16-18,22-25,28-29,34-58,136-138H2,1-15H3,(H2,139,182)(H2,140,183)(H2,141,184)(H2,142,185)(H2,143,186)(H2,144,187)(H2,145,188)(H2,146,189)(H,147,197)(H,148,214)(H,149,217)(H,150,196)(H,151,199)(H,152,208)(H,153,198)(H,154,200)(H,155,209)(H,156,207)(H,157,211)(H,158,215)(H,159,194)(H,160,212)(H,161,201)(H,162,202)(H,163,206)(H,164,203)(H,165,216)(H,166,218)(H,167,195)(H,168,204)(H,169,205)(H,170,210)(H,171,213)(H,172,220)(H,173,219)(H,190,191)(H,192,193)(H,221,222)/t60-,61-,62-,63-,64-,65-,66+,67+,68+,69+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,101-,102-,103-,104-,105-,106-,107-/m0/s1

Standard InChI Key:  XDEAWVKYGKAITI-KAJKIXOWSA-N

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

Properties

Molecular Weight: 3157.45

Molecular Weight (Monoisotopic): 3155.5735

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