5-hydroxy-7-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-8-piperazin-1-yl-chromen-4-one

ID: ALA5287796

Max Phase: Preclinical

Molecular Formula: C25H30N4O4

Molecular Weight: 450.54

Names and Identifiers

Canonical SMILES:  COc1cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc2c1N1CCNCC1

Standard InChI:  InChI=1S/C25H30N4O4/c1-27-11-13-28(14-12-27)18-5-3-17(4-6-18)21-15-19(30)23-20(31)16-22(32-2)24(25(23)33-21)29-9-7-26-8-10-29/h3-6,15-16,26,31H,7-14H2,1-2H3

Standard InChI Key:  FXIMIJCGTDGDFQ-UHFFFAOYSA-N

Molfile:  

 
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 30 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5287796

   ---

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: 450.54

Molecular Weight (Monoisotopic): 450.2267

AlogP: 2.34

#Rotatable Bonds: 4

Polar Surface Area: 81.42

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.20

CX Basic pKa: 8.88

CX LogP: 1.71

CX LogD: 0.84

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.63

Np Likeness Score: 0.07

References

1. Huang Z, Wang T, Wang C, Fan Y..  (2022)  CDK9 inhibitors in cancer research.,  13  (6.0): [PMID:35814933] [10.1039/d2md00040g]

Source

Source(1):

• Scientific Literature