Heptakis[2,3-di-O-methyl-6-O-(1-amino-5,6-oxomethylidene-1-deoxymannojirimycinyl)hexyl-1H-1,2,3-triazol-4-ylmethyl]cyclomaltoheptaose

ID: ALA4465842

Chembl Id: CHEMBL4465842

PubChem CID: 155531504

Max Phase: Preclinical

Molecular Formula: C168H273N35O70

Molecular Weight: 3903.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO[C@@H]1[C@@H](OC)[C@H]2O[C@H]3[C@H](OC)[C@@H](OC)[C@@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@@H](O[C@H]6[C@H](OC)[C@@H](OC)[C@@H](O[C@H]7[C@H](OC)[C@@H](OC)[C@@H](O[C@H]8[C@H](OC)[C@@H](OC)[C@@H](O[C@@H]1[C@@H](COCc1cn(CCCCCCN[C@@H]9[C@@H](O)[C@@H](O)[C@H](O)[C@H]%10COC(=O)N%109)nn1)O2)O[C@@H]8COCc1cn(CCCCCCN[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H]8COC(=O)N82)nn1)O[C@@H]7COCc1cn(CCCCCCN[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H]7COC(=O)N72)nn1)O[C@@H]6COCc1cn(CCCCCCN[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H]6COC(=O)N62)nn1)O[C@@H]5COCc1cn(CCCCCCN[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H]5COC(=O)N52)nn1)O[C@@H]4COCc1cn(CCCCCCN[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H]4COC(=O)N42)nn1)O[C@@H]3COCc1cn(CCCCCCN[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H]3COC(=O)N32)nn1

Standard InChI:  InChI=1S/C168H273N35O70/c1-232-134-127-99(78-246-64-85-57-190(183-176-85)50-36-22-15-29-43-169-148-120(218)113(211)106(204)92-71-253-162(225)197(92)148)260-155(141(134)239-8)268-128-100(79-247-65-86-58-191(184-177-86)51-37-23-16-30-44-170-149-121(219)114(212)107(205)93-72-254-163(226)198(93)149)262-157(143(241-10)135(128)233-2)270-130-102(81-249-67-88-60-193(186-179-88)53-39-25-18-32-46-172-151-123(221)116(214)109(207)95-74-256-165(228)200(95)151)264-159(145(243-12)137(130)235-4)272-132-104(83-251-69-90-62-195(188-181-90)55-41-27-20-34-48-174-153-125(223)118(216)111(209)97-76-258-167(230)202(97)153)266-161(147(245-14)139(132)237-6)273-133-105(84-252-70-91-63-196(189-182-91)56-42-28-21-35-49-175-154-126(224)119(217)112(210)98-77-259-168(231)203(98)154)265-160(146(244-13)140(133)238-7)271-131-103(82-250-68-89-61-194(187-180-89)54-40-26-19-33-47-173-152-124(222)117(215)110(208)96-75-257-166(229)201(96)152)263-158(144(242-11)138(131)236-5)269-129-101(261-156(267-127)142(240-9)136(129)234-3)80-248-66-87-59-192(185-178-87)52-38-24-17-31-45-171-150-122(220)115(213)108(206)94-73-255-164(227)199(94)150/h57-63,92-161,169-175,204-224H,15-56,64-84H2,1-14H3/t92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,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-,133-,134+,135+,136+,137+,138+,139+,140+,141-,142-,143-,144-,145-,146-,147-,148+,149+,150+,151+,152+,153+,154+,155-,156-,157-,158-,159-,160-,161-/m1/s1

Standard InChI Key:  GZABTGCLGYGLDD-GSPSZEOCSA-N

Alternative Forms

1. Parent:

   

   ALA4465842

   ---

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

Calculated Properties

Molecular Weight: 3903.21

Molecular Weight (Monoisotopic): 3900.8878

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. Rísquez-Cuadro R, Matsumoto R, Ortega-Caballero F, Nanba E, Higaki K, García Fernández JM, Ortiz Mellet C..  (2019)  Pharmacological Chaperones for the Treatment of α-Mannosidosis.,  62  (12): [PMID:31017416] [10.1021/acs.jmedchem.9b00153]

Source

Source(1):

• Scientific Literature