ID: ALA4789325

Max Phase: Preclinical

Molecular Formula: C138H204N66O30

Molecular Weight: 3267.58

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NC(COCc1cn(CCCc2cn(C[C@H]3NC[C@@H](O)[C@H]3O)nn2)nn1)(COCc1cn(CCCc2cn(C[C@H]3NC[C@@H](O)[C@H]3O)nn2)nn1)COCc1cn(CCCc2cn(C[C@H]3NC[C@@H](O)[C@H]3O)nn2)nn1)c1cc(C(=O)NC(COCc2cn(CCCc3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)nn2)(COCc2cn(CCCc3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)nn2)COCc2cn(CCCc3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)nn2)cc(C(=O)NC(COCc2cn(CCCc3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)nn2)(COCc2cn(CCCc3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)nn2)COCc2cn(CCCc3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)nn2)c1

Standard InChI:  InChI=1S/C138H204N66O30/c205-115-31-139-106(124(115)214)58-196-40-88(151-178-196)10-1-19-187-49-97(160-169-187)67-226-76-136(77-227-68-98-50-188(170-161-98)20-2-11-89-41-197(179-152-89)59-107-125(215)116(206)32-140-107,78-228-69-99-51-189(171-162-99)21-3-12-90-42-198(180-153-90)60-108-126(216)117(207)33-141-108)148-133(223)85-28-86(134(224)149-137(79-229-70-100-52-190(172-163-100)22-4-13-91-43-199(181-154-91)61-109-127(217)118(208)34-142-109,80-230-71-101-53-191(173-164-101)23-5-14-92-44-200(182-155-92)62-110-128(218)119(209)35-143-110)81-231-72-102-54-192(174-165-102)24-6-15-93-45-201(183-156-93)63-111-129(219)120(210)36-144-111)30-87(29-85)135(225)150-138(82-232-73-103-55-193(175-166-103)25-7-16-94-46-202(184-157-94)64-112-130(220)121(211)37-145-112,83-233-74-104-56-194(176-167-104)26-8-17-95-47-203(185-158-95)65-113-131(221)122(212)38-146-113)84-234-75-105-57-195(177-168-105)27-9-18-96-48-204(186-159-96)66-114-132(222)123(213)39-147-114/h28-30,40-57,106-132,139-147,205-222H,1-27,31-39,58-84H2,(H,148,223)(H,149,224)(H,150,225)/t106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124+,125+,126+,127+,128+,129+,130+,131+,132+/m1/s1

Standard InChI Key:  PHQMWBJSWNYRKG-PDKMCVCWSA-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: 3267.58

Molecular Weight (Monoisotopic): 3265.6466

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. Martínez-Bailén M,Carmona AT,Cardona F,Matassini C,Goti A,Kubo M,Kato A,Robina I,Moreno-Vargas AJ.  (2020)  Synthesis of multimeric pyrrolidine iminosugar inhibitors of human β-glucocerebrosidase and α-galactosidase A: First example of a multivalent enzyme activity enhancer for Fabry disease.,  192  [PMID:32146376] [10.1016/j.ejmech.2020.112173]

Source

Source(1):

• Scientific Literature