ID: ALA4792854

Max Phase: Preclinical

Molecular Formula: C201H258N66O48

Molecular Weight: 4366.69

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(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)c1cc(C(=O)NC(COCc2cn(CCOCCOc3ccc(-c4cn(C[C@H]5NC[C@@H](O)[C@H]5O)nn4)cc3)nn2)(COCc2cn(CCOCCOc3ccc(-c4cn(C[C@H]5NC[C@@H](O)[C@H]5O)nn4)cc3)nn2)COCc2cn(CCOCCOc3ccc(-c4cn(C[C@H]5NC[C@@H](O)[C@H]5O)nn4)cc3)nn2)cc(C(=O)NC(COCc2cn(CCOCCOc3ccc(-c4cn(C[C@H]5NC[C@@H](O)[C@H]5O)nn4)cc3)nn2)(COCc2cn(CCOCCOc3ccc(-c4cn(C[C@H]5NC[C@@H](O)[C@H]5O)nn4)cc3)nn2)COCc2cn(CCOCCOc3ccc(-c4cn(C[C@H]5NC[C@@H](O)[C@H]5O)nn4)cc3)nn2)c1

Standard InChI:  InChI=1S/C201H258N66O48/c268-178-76-202-169(187(178)277)103-259-94-160(223-241-259)130-1-19-151(20-2-130)307-64-55-289-46-37-250-85-142(214-232-250)112-298-121-199(122-299-113-143-86-251(233-215-143)38-47-290-56-65-308-152-21-3-131(4-22-152)161-95-260(242-224-161)104-170-188(278)179(269)77-203-170,123-300-114-144-87-252(234-216-144)39-48-291-57-66-309-153-23-5-132(6-24-153)162-96-261(243-225-162)105-171-189(279)180(270)78-204-171)211-196(286)139-73-140(197(287)212-200(124-301-115-145-88-253(235-217-145)40-49-292-58-67-310-154-25-7-133(8-26-154)163-97-262(244-226-163)106-172-190(280)181(271)79-205-172,125-302-116-146-89-254(236-218-146)41-50-293-59-68-311-155-27-9-134(10-28-155)164-98-263(245-227-164)107-173-191(281)182(272)80-206-173)126-303-117-147-90-255(237-219-147)42-51-294-60-69-312-156-29-11-135(12-30-156)165-99-264(246-228-165)108-174-192(282)183(273)81-207-174)75-141(74-139)198(288)213-201(127-304-118-148-91-256(238-220-148)43-52-295-61-70-313-157-31-13-136(14-32-157)166-100-265(247-229-166)109-175-193(283)184(274)82-208-175,128-305-119-149-92-257(239-221-149)44-53-296-62-71-314-158-33-15-137(16-34-158)167-101-266(248-230-167)110-176-194(284)185(275)83-209-176)129-306-120-150-93-258(240-222-150)45-54-297-63-72-315-159-35-17-138(18-36-159)168-102-267(249-231-168)111-177-195(285)186(276)84-210-177/h1-36,73-75,85-102,169-195,202-210,268-285H,37-72,76-84,103-129H2,(H,211,286)(H,212,287)(H,213,288)/t169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187+,188+,189+,190+,191+,192+,193+,194+,195+/m1/s1

Standard InChI Key:  NCWNCLLUJRRPFV-YLLYDAKKSA-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: 4366.69

Molecular Weight (Monoisotopic): 4363.9776

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