NA

ID: ALA4866798

PubChem CID: 164621785

Max Phase: Preclinical

Molecular Formula: C30H35Cl2N5O8S

Molecular Weight: 696.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  [N-]=[N+]=NCCOCCOCCOCCOCCOCCS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1

Standard InChI:  InChI=1S/C30H35Cl2N5O8S/c31-27-7-4-23(21-26(27)29-3-1-2-8-34-29)36-30(38)25-6-5-24(22-28(25)32)46(39,40)20-19-45-18-17-44-16-15-43-14-13-42-12-11-41-10-9-35-37-33/h1-8,21-22H,9-20H2,(H,36,38)

Standard InChI Key:  JPQGUEOXKPUDRV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    5.7727   -5.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0434   -5.3217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0434   -4.4860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0434   -3.8120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8579  -18.3281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4064  -19.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9897  -19.5019    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.6784  -19.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9544  -19.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  2  0
  7 28  2  0
  7 29  2  0
  6 30  1  0
 30 31  2  0
 31  3  1  0
 31 32  1  0
  2 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
 36 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 46 34  1  0
M  CHG  2  26   1  27  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4866798

   ---

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: 696.61

Molecular Weight (Monoisotopic): 695.1583

AlogP: 5.47

#Rotatable Bonds: 22

Polar Surface Area: 171.04

Molecular Species: ACID

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -10.22

CX Basic pKa: 3.70

CX LogP: 3.98

CX LogD: 3.86

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.06

Np Likeness Score: -1.31

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