ID: ALA5280249

Max Phase: Preclinical

Molecular Formula: C168H287N47O58

Molecular Weight: 3893.41

Representations

Canonical SMILES:  CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(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](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC

Standard InChI:  InChI=1S/C168H287N47O58/c1-29-81(22)126(178)159(264)208-109(70-216)136(241)182-69-119(226)209-130(82(23)30-2)163(268)202-101(62-114(173)221)146(251)183-86(27)135(240)206-111(72-218)158(263)211-129(80(20)21)162(267)212-128(79(18)19)161(266)201-105(66-118(177)225)156(261)215-131(83(24)31-3)164(269)193-92(43-49-113(172)220)141(246)186-89(40-35-37-55-170)137(242)189-96(47-53-123(233)234)145(250)213-132(84(25)32-4)165(270)203-106(67-124(235)236)153(258)187-90(41-38-56-181-168(179)180)139(244)194-98(58-74(8)9)148(253)199-103(64-116(175)223)151(256)192-95(46-52-122(231)232)144(249)210-127(78(16)17)160(265)184-87(28)134(239)185-88(39-34-36-54-169)138(243)198-104(65-117(176)224)152(257)195-99(59-75(10)11)149(254)200-102(63-115(174)222)150(255)191-94(45-51-121(229)230)143(248)207-110(71-217)157(262)197-100(60-76(12)13)155(260)214-133(85(26)33-5)166(271)204-107(68-125(237)238)154(259)196-97(57-73(6)7)147(252)190-91(42-48-112(171)219)140(245)188-93(44-50-120(227)228)142(247)205-108(167(272)273)61-77(14)15/h73-111,126-133,216-218H,29-72,169-170,178H2,1-28H3,(H2,171,219)(H2,172,220)(H2,173,221)(H2,174,222)(H2,175,223)(H2,176,224)(H2,177,225)(H,182,241)(H,183,251)(H,184,265)(H,185,239)(H,186,246)(H,187,258)(H,188,245)(H,189,242)(H,190,252)(H,191,255)(H,192,256)(H,193,269)(H,194,244)(H,195,257)(H,196,259)(H,197,262)(H,198,243)(H,199,253)(H,200,254)(H,201,266)(H,202,268)(H,203,270)(H,204,271)(H,205,247)(H,206,240)(H,207,248)(H,208,264)(H,209,226)(H,210,249)(H,211,263)(H,212,267)(H,213,250)(H,214,260)(H,215,261)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,272,273)(H4,179,180,181)/t81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,126-,127-,128-,129-,130-,131-,132-,133-/m0/s1

Standard InChI Key:  XGUZSWUZRFAJHX-ASQVWOHCSA-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: 3893.41

Molecular Weight (Monoisotopic): 3891.0953

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