1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(1-methylpyrazol-4-yl)-1-oxo-phthalazin-2-yl]phenyl]urea

ID: ALA4785054

PubChem CID: 162666686

Max Phase: Preclinical

Molecular Formula: C26H18ClF3N6O2

Molecular Weight: 538.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2nn(-c3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c(=O)c3ccccc23)cn1

Standard InChI:  InChI=1S/C26H18ClF3N6O2/c1-35-14-15(13-31-35)23-19-4-2-3-5-20(19)24(37)36(34-23)18-9-6-16(7-10-18)32-25(38)33-17-8-11-22(27)21(12-17)26(28,29)30/h2-14H,1H3,(H2,32,33,38)

Standard InChI Key:  YQINYKCKYYUISL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4785054

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 538.92

Molecular Weight (Monoisotopic): 538.1132

AlogP: 6.10

#Rotatable Bonds: 4

Polar Surface Area: 93.84

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.39

CX Basic pKa: 1.56

CX LogP: 5.67

CX LogD: 5.67

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.29

Np Likeness Score: -2.03

References

1. Zhang XJ,Xu Y,Mou HX,Wang S,Hao SY,Chen SW.  (2020)  The synthesis and anti-tumour properties of novel 4-substituted phthalazinones as Aurora B kinase inhibitors.,  30  (23.0): [PMID:32941989] [10.1016/j.bmcl.2020.127556]

Source

Source(1):

• Scientific Literature