N-{3-[5-(3-Hydroxy-2-methylbenzoyl)thiophen-2-yl]phenyl}-benzenesulfonamide

ID: ALA4459492

PubChem CID: 155526475

Max Phase: Preclinical

Molecular Formula: C24H19NO4S2

Molecular Weight: 449.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(O)cccc1C(=O)c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)s1

Standard InChI:  InChI=1S/C24H19NO4S2/c1-16-20(11-6-12-21(16)26)24(27)23-14-13-22(30-23)17-7-5-8-18(15-17)25-31(28,29)19-9-3-2-4-10-19/h2-15,25-26H,1H3

Standard InChI Key:  VIPFSICVDKDEPQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    6.9198   -9.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9248  -11.7255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2988  -13.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6324  -14.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4461  -14.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9252  -13.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5889  -13.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252  -11.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4459492

   ---

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: 449.55

Molecular Weight (Monoisotopic): 449.0756

AlogP: 5.46

#Rotatable Bonds: 6

Polar Surface Area: 83.47

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.79

CX Basic pKa: ┄

CX LogP: 5.69

CX LogD: 5.56

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.38

Np Likeness Score: -1.09

References

1. Abdelsamie AS, Herath S, Biskupek Y, Börger C, Siebenbürger L, Salah M, Scheuer C, Marchais-Oberwinkler S, Frotscher M, Pohlemann T, Menger MD, Hartmann RW, Laschke MW, van Koppen CJ..  (2019)  Targeted Endocrine Therapy: Design, Synthesis, and Proof-of-Principle of 17β-Hydroxysteroid Dehydrogenase Type 2 Inhibitors in Bone Fracture Healing.,  62  (3): [PMID:30645111] [10.1021/acs.jmedchem.8b01493]

Source

Source(1):

• Scientific Literature