(R,R,R,R,4S,4'S,4''S,5R,5'R,5''R,6R,6'R,6''R)-2,2',2''-(14S,14'S,14''S,20S,20'S,20''S,23S,23'S,23''S,26S,26'S,26''S,32S,32'S,32''S)-1,1',1''-(benzene-1,3,5-triyl)tris(14,20,26,32-tetrakis(hydroxymethyl)-23-methyl-1,10,13,16,19,22,25,28,31,34,37-undecaoxo-2'',9'',12'',15'',18'',21'',24'',27'',30'',33'',36''-undecaazahentetracontane-41,1-diyl)tris(oxy)tris(5-acetamido-4-hydroxy-6-((1R,2R)-1,2,3-trihydroxypropyl)tetrahydro-2H-pyran-2-carboxylic acid)

ID: ALA4878363

Chembl Id: CHEMBL4878363

PubChem CID: 164626891

Max Phase: Preclinical

Molecular Formula: C144H234N36O72

Molecular Weight: 3621.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(OCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)NCCCCCCNC(=O)c2cc(C(=O)NCCCCCCNC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CCCCOC3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)cc(C(=O)NCCCCCCNC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CCCCOC3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)c2)(C(=O)O)C[C@@H]1O

Standard InChI:  InChI=1S/C144H234N36O72/c1-70(163-136(238)88(64-190)175-109(217)52-157-130(232)82(58-184)169-103(211)46-151-97(205)25-13-22-34-247-142(139(241)242)40-91(199)112(166-73(4)196)118(250-142)115(220)94(202)67-193)121(223)178-85(61-187)133(235)160-49-106(214)172-79(55-181)127(229)154-43-100(208)145-28-16-7-10-19-31-148-124(226)76-37-77(125(227)149-32-20-11-8-17-29-146-101(209)44-155-128(230)80(56-182)173-107(215)50-161-134(236)86(62-188)179-122(224)71(2)164-137(239)89(65-191)176-110(218)53-158-131(233)83(59-185)170-104(212)47-152-98(206)26-14-23-35-248-143(140(243)244)41-92(200)113(167-74(5)197)119(251-143)116(221)95(203)68-194)39-78(38-76)126(228)150-33-21-12-9-18-30-147-102(210)45-156-129(231)81(57-183)174-108(216)51-162-135(237)87(63-189)180-123(225)72(3)165-138(240)90(66-192)177-111(219)54-159-132(234)84(60-186)171-105(213)48-153-99(207)27-15-24-36-249-144(141(245)246)42-93(201)114(168-75(6)198)120(252-144)117(222)96(204)69-195/h37-39,70-72,79-96,112-120,181-195,199-204,220-222H,7-36,40-69H2,1-6H3,(H,145,208)(H,146,209)(H,147,210)(H,148,226)(H,149,227)(H,150,228)(H,151,205)(H,152,206)(H,153,207)(H,154,229)(H,155,230)(H,156,231)(H,157,232)(H,158,233)(H,159,234)(H,160,235)(H,161,236)(H,162,237)(H,163,238)(H,164,239)(H,165,240)(H,166,196)(H,167,197)(H,168,198)(H,169,211)(H,170,212)(H,171,213)(H,172,214)(H,173,215)(H,174,216)(H,175,217)(H,176,218)(H,177,219)(H,178,223)(H,179,224)(H,180,225)(H,241,242)(H,243,244)(H,245,246)/t70-,71-,72-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94+,95+,96+,112+,113+,114+,115+,116+,117+,118+,119+,120+,142?,143?,144?/m0/s1

Standard InChI Key:  ZNEXIWATCZIZEH-SHNFIKKFSA-N

Alternative Forms

1. Parent:

   

   ALA4878363

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 3621.64

Molecular Weight (Monoisotopic): 3619.5756

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. Shao L, Yang F, Su Y, Li W, Zhang J, Xu H, Huang B, Sun M, Mu Y, Zhang Y, Yu F..  (2021)  Design and Synthesis of Oleanolic Acid Trimers to Enhance Inhibition of Influenza Virus Entry.,  12  (11.0): [PMID:34795865] [10.1021/acsmedchemlett.1c00374]

Source

Source(1):

• Scientific Literature