ID: ALA4779198

Max Phase: Preclinical

Molecular Formula: C134H178N44O32

Molecular Weight: 2917.17

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CCCCC(=O)NC(COCc1cn(CCOCCOc2ccc(-c3cn(C[C@@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1)(COCc1cn(CCOCCOc2ccc(-c3cn(C[C@@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1)COCc1cn(CCOCCOc2ccc(-c3cn(C[C@@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1)NC(COCc1cn(CCOCCOc2ccc(-c3cn(C[C@@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1)(COCc1cn(CCOCCOc2ccc(-c3cn(C[C@@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1)COCc1cn(CCOCCOc2ccc(-c3cn(C[C@@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1

Standard InChI:  InChI=1S/C134H178N44O32/c179-119-53-135-113(127(119)187)71-173-65-107(149-161-173)89-5-17-101(18-6-89)205-47-41-193-35-29-167-59-95(143-155-167)77-199-83-133(84-200-78-96-60-168(156-144-96)30-36-194-42-48-206-102-19-7-90(8-20-102)108-66-174(162-150-108)72-114-128(188)120(180)54-136-114,85-201-79-97-61-169(157-145-97)31-37-195-43-49-207-103-21-9-91(10-22-103)109-67-175(163-151-109)73-115-129(189)121(181)55-137-115)141-125(185)3-1-2-4-126(186)142-134(86-202-80-98-62-170(158-146-98)32-38-196-44-50-208-104-23-11-92(12-24-104)110-68-176(164-152-110)74-116-130(190)122(182)56-138-116,87-203-81-99-63-171(159-147-99)33-39-197-45-51-209-105-25-13-93(14-26-105)111-69-177(165-153-111)75-117-131(191)123(183)57-139-117)88-204-82-100-64-172(160-148-100)34-40-198-46-52-210-106-27-15-94(16-28-106)112-70-178(166-154-112)76-118-132(192)124(184)58-140-118/h5-28,59-70,113-124,127-132,135-140,179-184,187-192H,1-4,29-58,71-88H2,(H,141,185)(H,142,186)/t113-,114-,115-,116-,117-,118-,119+,120+,121+,122+,123+,124+,127-,128-,129-,130-,131-,132-/m0/s1

Standard InChI Key:  MWAPRABGKDDJFP-RSAKQLFTSA-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: 2917.17

Molecular Weight (Monoisotopic): 2915.3654

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