3-[4-(5-Bromo-pyrimidin-2-yloxy)-3-methyl-phenyl]-1-methyl-1-(2-methylamino-benzoyl)-urea

ID: ALA304570

Chembl Id: CHEMBL304570

PubChem CID: 44310685

Max Phase: Preclinical

Molecular Formula: C21H20BrN5O3

Molecular Weight: 470.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1ccccc1C(=O)N(C)C(=O)Nc1ccc(Oc2ncc(Br)cn2)c(C)c1

Standard InChI:  InChI=1S/C21H20BrN5O3/c1-13-10-15(8-9-18(13)30-20-24-11-14(22)12-25-20)26-21(29)27(3)19(28)16-6-4-5-7-17(16)23-2/h4-12,23H,1-3H3,(H,26,29)

Standard InChI Key:  HICJETCIAHOHEM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA304570

   N-[[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]carbamoyl]-N-methyl-2-(methylamino)benzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 470.33

Molecular Weight (Monoisotopic): 469.0750

AlogP: 4.69

#Rotatable Bonds: 5

Polar Surface Area: 96.45

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.98

CX Basic pKa: 2.61

CX LogP: 4.60

CX LogD: 4.60

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.56

Np Likeness Score: -1.41

References

1. Gurulingappa H, Amador ML, Zhao M, Rudek MA, Hidalgo M, Khan SR..  (2004)  Synthesis and antitumor evaluation of benzoylphenylurea analogs.,  14  (9): [PMID:15081011] [10.1016/j.bmcl.2004.02.019]

Source

Source(1):

• Scientific Literature