ID: ALA5283406

Max Phase: Preclinical

Molecular Formula: C196H317N43O64S

Molecular Weight: 4332.00

Representations

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

Standard InChI:  InChI=1S/C196H317N43O64S/c1-26-104(20)157(192(298)219-119(48-36-41-78-201)166(272)207-118(47-35-40-77-200)168(274)222-131(82-98(8)9)179(285)215-123(60-68-148(251)252)170(276)212-127(64-72-152(259)260)174(280)234-143(95-241)190(296)227-137(89-111-51-55-113(244)56-52-111)188(294)238-159(106(22)28-3)194(300)232-141(93-155(265)266)187(293)225-132(83-99(10)11)177(283)209-116(45-33-38-75-198)165(271)211-126(63-71-151(257)258)173(279)233-142(196(302)303)86-102(16)17)236-161(267)107(23)205-163(269)121(58-66-146(247)248)210-169(275)122(59-67-147(249)250)214-178(284)130(81-97(6)7)221-167(273)117(46-34-39-76-199)206-164(270)115(44-32-37-74-197)208-175(281)128(73-79-304-25)218-171(277)124(61-69-149(253)254)217-183(289)135(88-110-49-53-112(243)54-50-110)226-172(278)125(62-70-150(255)256)216-180(286)133(84-100(12)13)224-186(292)140(92-154(263)264)229-182(288)134(85-101(14)15)223-184(290)136(87-109-42-30-29-31-43-109)230-195(301)160(108(24)242)239-191(297)156(103(18)19)235-189(295)138(90-145(204)246)231-193(299)158(105(21)27-2)237-176(282)120(57-65-144(203)245)213-185(291)139(91-153(261)262)228-181(287)129(80-96(4)5)220-162(268)114(202)94-240/h29-31,42-43,49-56,96-108,114-143,156-160,240-244H,26-28,32-41,44-48,57-95,197-202H2,1-25H3,(H2,203,245)(H2,204,246)(H,205,269)(H,206,270)(H,207,272)(H,208,281)(H,209,283)(H,210,275)(H,211,271)(H,212,276)(H,213,291)(H,214,284)(H,215,285)(H,216,286)(H,217,289)(H,218,277)(H,219,298)(H,220,268)(H,221,273)(H,222,274)(H,223,290)(H,224,292)(H,225,293)(H,226,278)(H,227,296)(H,228,287)(H,229,288)(H,230,301)(H,231,299)(H,232,300)(H,233,279)(H,234,280)(H,235,295)(H,236,267)(H,237,282)(H,238,294)(H,239,297)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,302,303)/t104-,105-,106-,107-,108+,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,156-,157-,158-,159-,160-/m0/s1

Standard InChI Key:  OWEIJVXLQKRFHK-OUCBXQKESA-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: 4332.00

Molecular Weight (Monoisotopic): 4329.2593

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