NA

ID: ALA4866116

PubChem CID: 164624113

Max Phase: Preclinical

Molecular Formula: C41H51ClN6O7S

Molecular Weight: 807.41

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CN[C@H]1CC[C@H](N(Cc2cccc(-c3ccnc(OCCOCCOCCOCCn4cc(COCCO)nn4)c3)c2)C(=O)c2sc3ccccc3c2Cl)CC1

Standard InChI: InChI=1S/C41H51ClN6O7S/c1-43-33-9-11-35(12-10-33)48(41(50)40-39(42)36-7-2-3-8-37(36)56-40)27-30-5-4-6-31(25-30)32-13-14-44-38(26-32)55-24-23-53-22-21-52-20-19-51-17-15-47-28-34(45-46-47)29-54-18-16-49/h2-8,13-14,25-26,28,33,35,43,49H,9-12,15-24,27,29H2,1H3/t33-,35-

Standard InChI Key: PBHDGBNNKAXOEF-XGUXPKHRSA-N

Molfile:

 
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M  END

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

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: 807.41	Molecular Weight (Monoisotopic): 806.3228	AlogP: 6.02	#Rotatable Bonds: 23
Polar Surface Area: 142.32	Molecular Species: BASE	HBA: 13	HBD: 2
#RO5 Violations: 3	HBA (Lipinski): 13	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 3
CX Acidic pKa: ┄	CX Basic pKa: 10.40	CX LogP: 5.19	CX LogD: 2.39
Aromatic Rings: 5	Heavy Atoms: 56	QED Weighted: 0.07	Np Likeness Score: -1.57

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]

NA

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source