ID: ALA4797216

Max Phase: Preclinical

Molecular Formula: C141H223N39O52

Molecular Weight: 3296.56

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)CCCCCn1cc(CNC(=O)CCN(CCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(=O)CCN(CCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(=O)CCN(CCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(=O)CCCCCNC(=O)c2ccc(Cn3c(=O)[nH]c4c(N)nc(OCCOC)nc43)cc2)nn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC)C(C)C

Standard InChI:  InChI=1S/C141H223N39O52/c1-13-71(5)105(168-97(188)26-17-16-20-46-179-63-82(174-175-179)60-151-96(187)38-47-176(43-22-50-226-136-114(203)111(200)108(197)91(65-182)230-136)100(191)40-49-178(45-24-52-228-138-116(205)113(202)110(199)93(67-184)232-138)101(192)39-48-177(44-23-51-227-137-115(204)112(201)109(198)92(66-183)231-137)99(190)27-18-15-19-41-149-124(211)79-30-28-78(29-31-79)62-180-118-107(171-141(180)224)117(144)172-140(173-118)229-54-53-225-12)133(220)167-90(64-181)131(218)163-83(32-35-94(142)185)125(212)157-77(11)123(210)169-104(70(3)4)132(219)165-88(56-81-59-148-69-154-81)129(216)158-74(8)120(207)155-75(9)122(209)164-87(55-80-58-147-68-153-80)128(215)159-76(10)121(208)161-85(34-37-103(195)196)127(214)170-106(72(6)14-2)134(221)166-89(57-95(143)186)130(217)162-84(33-36-102(193)194)126(213)156-73(7)119(206)152-61-98(189)160-86(135(222)223)25-21-42-150-139(145)146/h28-31,58-59,63,68-77,83-93,104-106,108-116,136-138,181-184,197-205H,13-27,32-57,60-62,64-67H2,1-12H3,(H2,142,185)(H2,143,186)(H,147,153)(H,148,154)(H,149,211)(H,151,187)(H,152,206)(H,155,207)(H,156,213)(H,157,212)(H,158,216)(H,159,215)(H,160,189)(H,161,208)(H,162,217)(H,163,218)(H,164,209)(H,165,219)(H,166,221)(H,167,220)(H,168,188)(H,169,210)(H,170,214)(H,171,224)(H,193,194)(H,195,196)(H,222,223)(H2,144,172,173)(H4,145,146,150)/t71-,72-,73-,74-,75-,76-,77-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92+,93+,104-,105-,106-,108+,109+,110+,111-,112-,113-,114-,115-,116-,136-,137-,138-/m0/s1

Standard InChI Key:  OOVQRTHEIXRQKN-LKOMUNEYSA-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: 3296.56

Molecular Weight (Monoisotopic): 3294.6004

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. Szekely T,Roy O,Dériaud E,Job A,Lo-Man R,Leclerc C,Taillefumier C.  (2018)  Design, Synthesis, and Immunological Evaluation of a Multicomponent Construct Based on a Glycotripeptoid Core Comprising B and T Cell Epitopes and a Toll-like Receptor 7 Agonist That Elicits Potent Immune Responses.,  61  (21.0): [PMID:30351939] [10.1021/acs.jmedchem.8b00960]

Source

Source(1):

• Scientific Literature