1-(anthracen-9-yl)-3-(3,4,5-trimethoxyphenyl)urea

ID: ALA4873865

Chembl Id: CHEMBL4873865

PubChem CID: 164619891

Max Phase: Preclinical

Molecular Formula: C24H22N2O4

Molecular Weight: 402.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(NC(=O)Nc2c3ccccc3cc3ccccc23)cc(OC)c1OC

Standard InChI:  InChI=1S/C24H22N2O4/c1-28-20-13-17(14-21(29-2)23(20)30-3)25-24(27)26-22-18-10-6-4-8-15(18)12-16-9-5-7-11-19(16)22/h4-14H,1-3H3,(H2,25,26,27)

Standard InChI Key:  HHQYPUGVEXQYGN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4873865

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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: 402.45

Molecular Weight (Monoisotopic): 402.1580

AlogP: 5.66

#Rotatable Bonds: 5

Polar Surface Area: 68.82

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.92

CX Basic pKa: ┄

CX LogP: 4.62

CX LogD: 4.62

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.42

Np Likeness Score: -0.59

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