4-(2-Fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoyl)-N-(4-((4-methoxyphenyl)carbamoyl)phenyl)piperazine-1-carboxamide

ID: ALA5176874

Chembl Id: CHEMBL5176874

PubChem CID: 168277795

Max Phase: Preclinical

Molecular Formula: C35H31FN6O5

Molecular Weight: 634.67

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)c2ccc(NC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)cc2)cc1

Standard InChI:  InChI=1S/C35H31FN6O5/c1-47-26-13-11-24(12-14-26)37-32(43)23-7-9-25(10-8-23)38-35(46)42-18-16-41(17-19-42)34(45)29-20-22(6-15-30(29)36)21-31-27-4-2-3-5-28(27)33(44)40-39-31/h2-15,20H,16-19,21H2,1H3,(H,37,43)(H,38,46)(H,40,44)

Standard InChI Key:  JLVRTMBMCWYGAL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5176874

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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: 634.67

Molecular Weight (Monoisotopic): 634.2340

AlogP: 4.90

#Rotatable Bonds: 7

Polar Surface Area: 136.73

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.96

CX Basic pKa: ┄

CX LogP: 4.03

CX LogD: 4.02

Aromatic Rings: 5

Heavy Atoms: 47

QED Weighted: 0.23

Np Likeness Score: -1.51

References

1. Xu Y, Wu H, Huang L, Zhai B, Li X, Xu S, Wu X, Zhu Q, Xu Q..  (2022)  Rational design, synthesis and biological evaluation of dual PARP-1/2 and TNKS1/2 inhibitors for cancer therapy.,  237  [PMID:35504210] [10.1016/j.ejmech.2022.114417]

2. Cheng B, Pan W, Xing Y, Xiao Y, Chen J, Xu Z..  (2022)  Recent advances in DDR (DNA damage response) inhibitors for cancer therapy.,  230  [PMID:35051747] [10.1016/j.ejmech.2022.114109]

Source

Source(1):

• Scientific Literature