1-(4-((4-amino-2-(methylamino)pyrimidin-5-yl)oxy)phenyl)-3-(4-chloro-3-(trifluoromethyl)phenyl)urea

ID: ALA5281052

Chembl Id: CHEMBL5281052

Max Phase: Preclinical

Molecular Formula: C19H16ClF3N6O2

Molecular Weight: 452.82

Names and Identifiers

Canonical SMILES:  CNc1ncc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c(N)n1

Standard InChI:  InChI=1S/C19H16ClF3N6O2/c1-25-17-26-9-15(16(24)29-17)31-12-5-2-10(3-6-12)27-18(30)28-11-4-7-14(20)13(8-11)19(21,22)23/h2-9H,1H3,(H2,27,28,30)(H3,24,25,26,29)

Standard InChI Key:  IUJIBCYRJIBIPA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5281052

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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: 452.82

Molecular Weight (Monoisotopic): 452.0975

AlogP: 5.21

#Rotatable Bonds: 5

Polar Surface Area: 114.19

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.55

CX Basic pKa: 6.61

CX LogP: 4.09

CX LogD: 4.03

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: -1.44

References

1. Wu D, Zhang Z, Chen X, Yan Y, Liu X..  (2021)  Angel or Devil ? - CDK8 as the new drug target.,  213  [PMID:33257171] [10.1016/j.ejmech.2020.113043]

Source

Source(1):

• Scientific Literature