NA

ID: ALA4875436

PubChem CID: 164627405

Max Phase: Preclinical

Molecular Formula: C27H46O3

Molecular Weight: 418.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(O)(CCCCCCO)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C27H46O3/c1-25-15-12-20(29)18-19(25)8-9-21-22-10-11-24(26(22,2)16-13-23(21)25)27(3,30)14-6-4-5-7-17-28/h8,20-24,28-30H,4-7,9-18H2,1-3H3/t20-,21-,22-,23-,24?,25-,26-,27?/m0/s1

Standard InChI Key:  TZQMDXPSIZYUCJ-HKIFLSDQSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4875436

   ---

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: 418.66

Molecular Weight (Monoisotopic): 418.3447

AlogP: 5.62

#Rotatable Bonds: 7

Polar Surface Area: 60.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.52

CX LogD: 4.52

Aromatic Rings: ┄

Heavy Atoms: 30

QED Weighted: 0.37

Np Likeness Score: 2.67

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