3-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide

ID: ALA5176886

PubChem CID: 168277807

Max Phase: Preclinical

Molecular Formula: C23H18ClN3O3

Molecular Weight: 419.87

Names and Identifiers

Canonical SMILES:  COc1ccc(CNC(=O)c2nn(-c3ccc(Cl)cc3)c(=O)c3ccccc23)cc1

Standard InChI:  InChI=1S/C23H18ClN3O3/c1-30-18-12-6-15(7-13-18)14-25-22(28)21-19-4-2-3-5-20(19)23(29)27(26-21)17-10-8-16(24)9-11-17/h2-13H,14H2,1H3,(H,25,28)

Standard InChI Key:  ZJXKFIKNZPBXPT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -0.0007    1.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138    1.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140    2.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    2.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417    2.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    1.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562    2.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562    3.7120    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:

   

   ALA5176886

   ---

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: 419.87

Molecular Weight (Monoisotopic): 419.1037

AlogP: 3.98

#Rotatable Bonds: 5

Polar Surface Area: 73.22

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.71

CX Basic pKa: ┄

CX LogP: 4.26

CX LogD: 4.26

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -1.67

References

1. Shi W, Zhang P, Zou F, Zhou J, Yin Z, Cai Z, Ghaleb H, Jiang Y, Huang W, Liu Y, Qiu Q, Qian H..  (2022)  Exploration of novel phthalazinone derivatives as potential efflux transporter inhibitors for reversing multidrug resistance and improving the oral absorption of paclitaxel.,  233  [PMID:35247755] [10.1016/j.ejmech.2022.114231]

Source

Source(1):

• Scientific Literature