ID: ALA4789156

Max Phase: Preclinical

Molecular Formula: C147H232N42O52

Molecular Weight: 3419.71

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]2NC(C)=O)C(=O)CCN(CCCO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)C(=O)CCN(CCCO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)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/C147H232N42O52/c1-16-74(5)111(139(229)176-96(67-190)137(227)172-89(35-38-100(148)197)131(221)163-80(11)129(219)178-110(73(3)4)138(228)174-94(59-87-62-154-72-160-87)135(225)164-77(8)126(216)161-78(9)128(218)173-93(58-86-61-153-71-159-86)134(224)165-79(10)127(217)170-91(37-40-109(207)208)133(223)179-112(75(6)17-2)140(230)175-95(60-101(149)198)136(226)171-90(36-39-108(205)206)132(222)162-76(7)125(215)158-64-104(201)169-92(141(231)232)28-24-45-156-145(151)152)177-103(200)29-20-19-23-49-188-66-88(183-184-188)63-157-102(199)41-50-185(46-25-53-235-142-113(166-81(12)194)120(212)117(209)97(68-191)239-142)106(203)43-52-187(48-27-55-237-144-115(168-83(14)196)122(214)119(211)99(70-193)241-144)107(204)42-51-186(47-26-54-236-143-114(167-82(13)195)121(213)118(210)98(69-192)240-143)105(202)30-21-18-22-44-155-130(220)85-33-31-84(32-34-85)65-189-124-116(180-147(189)233)123(150)181-146(182-124)238-57-56-234-15/h31-34,61-62,66,71-80,89-99,110-115,117-122,142-144,190-193,209-214H,16-30,35-60,63-65,67-70H2,1-15H3,(H2,148,197)(H2,149,198)(H,153,159)(H,154,160)(H,155,220)(H,157,199)(H,158,215)(H,161,216)(H,162,222)(H,163,221)(H,164,225)(H,165,224)(H,166,194)(H,167,195)(H,168,196)(H,169,201)(H,170,217)(H,171,226)(H,172,227)(H,173,218)(H,174,228)(H,175,230)(H,176,229)(H,177,200)(H,178,219)(H,179,223)(H,180,233)(H,205,206)(H,207,208)(H,231,232)(H2,150,181,182)(H4,151,152,156)/t74-,75-,76-,77-,78-,79-,80-,89-,90-,91-,92-,93-,94-,95-,96-,97+,98+,99+,110-,111-,112-,113+,114+,115+,117-,118-,119-,120+,121+,122+,142-,143-,144-/m0/s1

Standard InChI Key:  DQTUZTOJTFOCEJ-DAJUZNDESA-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: 3419.71

Molecular Weight (Monoisotopic): 3417.6801

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