(4-(Furan-2-yl)-1-(pyrimidyl-2-yl)-1H-pyrrol-3-yl)(3,4,5-trimethoxyphenyl)methanone

ID: ALA5267195

Max Phase: Preclinical

Molecular Formula: C22H19N3O5

Molecular Weight: 405.41

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)c2cn(-c3ncccn3)cc2-c2ccco2)cc(OC)c1OC

Standard InChI:  InChI=1S/C22H19N3O5/c1-27-18-10-14(11-19(28-2)21(18)29-3)20(26)16-13-25(22-23-7-5-8-24-22)12-15(16)17-6-4-9-30-17/h4-13H,1-3H3

Standard InChI Key:  IXBOSJOTMWEKPZ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5267195

   ---

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: 405.41

Molecular Weight (Monoisotopic): 405.1325

AlogP: 3.78

#Rotatable Bonds: 7

Polar Surface Area: 88.61

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.38

CX LogP: 3.38

CX LogD: 3.38

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.43

Np Likeness Score: -0.71

References

1. Puxeddu M, Wu J, Bai R, D'Ambrosio M, Nalli M, Coluccia A, Manetto S, Ciogli A, Masci D, Urbani A, Fionda C, Coni S, Bordone R, Canettieri G, Bigogno C, Dondio G, Hamel E, Liu T, Silvestri R, La Regina G..  (2022)  Induction of Ferroptosis in Glioblastoma and Ovarian Cancers by a New Pyrrole Tubulin Assembly Inhibitor.,  65  (23.0): [PMID:36395526] [10.1021/acs.jmedchem.2c01457]

Source

Source(1):

• Scientific Literature