(6-(but-2-yn-1-yloxy)benzofuran-2-yl)(2,4-dichlorophenyl)(pyridin-3-yl)methanol

ID: ALA5287457

Max Phase: Preclinical

Molecular Formula: C24H17Cl2NO3

Molecular Weight: 438.31

Names and Identifiers

Canonical SMILES:  CC#CCOc1ccc2cc(C(O)(c3cccnc3)c3ccc(Cl)cc3Cl)oc2c1

Standard InChI:  InChI=1S/C24H17Cl2NO3/c1-2-3-11-29-19-8-6-16-12-23(30-22(16)14-19)24(28,17-5-4-10-27-15-17)20-9-7-18(25)13-21(20)26/h4-10,12-15,28H,11H2,1H3

Standard InChI Key:  BSUSEFHHPQGAOV-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5287457

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 438.31

Molecular Weight (Monoisotopic): 437.0585

AlogP: 5.82

#Rotatable Bonds: 5

Polar Surface Area: 55.49

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.38

CX Basic pKa: 4.60

CX LogP: 5.61

CX LogD: 5.61

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.40

Np Likeness Score: -0.37

References

1. Eissa AG, Powell LE, Gee J, Foster PA, Simons C..  (2023)  Pyridine based dual binding site aromatase (CYP19A1) inhibitors.,  14  (2.0): [PMID:36846364] [10.1039/d2md00352j]

Source

Source(1):

• Scientific Literature