ID: ALA4786083

Max Phase: Preclinical

Molecular Formula: C68H108N12O27

Molecular Weight: 1525.67

Molecule Type: Unknown

Representations

Canonical SMILES:  COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCCCCCC(=O)N(CCCO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)CCC(=O)N(CCCO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)CCC(=O)N(CCCO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)CCC(=O)OC(C)(C)C)cc3)c2n1

Standard InChI:  InChI=1S/C68H108N12O27/c1-38(84)71-50-57(94)54(91)43(35-81)104-63(50)100-29-11-23-77(46(87)14-9-8-10-22-70-62(97)42-17-15-41(16-18-42)34-80-61-53(74-67(80)98)60(69)75-66(76-61)103-33-32-99-7)26-19-47(88)78(24-12-30-101-64-51(72-39(2)85)58(95)55(92)44(36-82)105-64)27-20-48(89)79(28-21-49(90)107-68(4,5)6)25-13-31-102-65-52(73-40(3)86)59(96)56(93)45(37-83)106-65/h15-18,43-45,50-52,54-59,63-65,81-83,91-96H,8-14,19-37H2,1-7H3,(H,70,97)(H,71,84)(H,72,85)(H,73,86)(H,74,98)(H2,69,75,76)/t43-,44-,45-,50-,51-,52-,54+,55+,56+,57-,58-,59-,63+,64+,65+/m1/s1

Standard InChI Key:  VVDPXUUGHDPIOK-FWICKTSLSA-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: 1525.67

Molecular Weight (Monoisotopic): 1524.7447

AlogP:

#Rotatable Bonds:

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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