ID: ALA4878363

Max Phase: Preclinical

Molecular Formula: C144H234N36O72

Molecular Weight: 3621.64

Molecule Type: Unknown

Representations

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

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

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