NA

ID: ALA4857875

PubChem CID: 164610344

Max Phase: Preclinical

Molecular Formula: C86H131ClN6O17S

Molecular Weight: 1588.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN[C@H]1CC[C@H](N(Cc2cccc(-c3ccnc(OCCOCCOCCOCCOCCOCCn4cc(COCCOCCOCCOCCOCCOCCOCCOCCOCCCCCC[C@@H](C)C5CC[C@H]6[C@@H]7CC=C8C[C@@H](O)CC[C@]8(C)[C@H]7CC[C@]56C)nn4)c3)c2)C(=O)c2sc3ccccc3c2Cl)CC1

Standard InChI:  InChI=1S/C86H131ClN6O17S/c1-66(77-23-24-78-75-22-17-70-62-74(94)25-28-85(70,2)79(75)26-29-86(77,78)3)12-7-5-6-10-32-96-34-36-98-38-40-100-42-43-102-44-45-103-46-47-104-48-49-105-52-53-107-56-57-109-65-72-64-92(91-90-72)31-33-97-35-37-99-39-41-101-50-51-106-54-55-108-58-59-110-81-61-69(27-30-89-81)68-14-11-13-67(60-68)63-93(73-20-18-71(88-4)19-21-73)84(95)83-82(87)76-15-8-9-16-80(76)111-83/h8-9,11,13-17,27,30,60-61,64,66,71,73-75,77-79,88,94H,5-7,10,12,18-26,28-29,31-59,62-63,65H2,1-4H3/t66-,71-,73-,74+,75+,77?,78+,79+,85+,86-/m1/s1

Standard InChI Key:  YKADKSRKZLMZJU-WVAWQSHUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4857875

   ---

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: 1588.54

Molecular Weight (Monoisotopic): 1586.8980

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. Zhao F, Wu Y, Zhou F, Xue D, Zhao S, Lu W, Liu X, Hu T, Qiu Y, Li R, Gu T, Xu Y, Xu F, Zhong G, Jiang Z, Zhao S, Tao H..  (2021)  Elucidation of Distinct Modular Assemblies of Smoothened Receptor by Bitopic Ligand Measurement.,  64  (18.0): [PMID:34492176] [10.1021/acs.jmedchem.1c01220]

Source

Source(1):

• Scientific Literature