1-(4-hydroxynaphthalen-1-yl)-3-(3,4,5-trimethoxyphenyl)urea

ID: ALA4855557

Chembl Id: CHEMBL4855557

PubChem CID: 164617507

Max Phase: Preclinical

Molecular Formula: C20H20N2O5

Molecular Weight: 368.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(NC(=O)Nc2ccc(O)c3ccccc23)cc(OC)c1OC

Standard InChI:  InChI=1S/C20H20N2O5/c1-25-17-10-12(11-18(26-2)19(17)27-3)21-20(24)22-15-8-9-16(23)14-7-5-4-6-13(14)15/h4-11,23H,1-3H3,(H2,21,22,24)

Standard InChI Key:  CJDROGWSXOEPSM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4855557

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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: 368.39

Molecular Weight (Monoisotopic): 368.1372

AlogP: 4.22

#Rotatable Bonds: 5

Polar Surface Area: 89.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.00

CX Basic pKa: ┄

CX LogP: 3.33

CX LogD: 3.32

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -0.69

References

1. Lawson C, Ahmed Alta TB, Moschou G, Skamnaki V, Solovou TGA, Topham C, Hayes J, Snape TJ..  (2021)  Novel diarylamides and diarylureas with N-substitution dependent activity against medulloblastoma.,  225  [PMID:34391032] [10.1016/j.ejmech.2021.113751]

Source

Source(1):

• Scientific Literature