(4-amino-2-((4-methoxyphenethyl)amino)thiazol-5-yl)(3,4,5-trimethoxyphenyl)methanone

ID: ALA5285373

Chembl Id: CHEMBL5285373

Max Phase: Preclinical

Molecular Formula: C22H25N3O5S

Molecular Weight: 443.53

Names and Identifiers

Canonical SMILES:  COc1ccc(CCNc2nc(N)c(C(=O)c3cc(OC)c(OC)c(OC)c3)s2)cc1

Standard InChI:  InChI=1S/C22H25N3O5S/c1-27-15-7-5-13(6-8-15)9-10-24-22-25-21(23)20(31-22)18(26)14-11-16(28-2)19(30-4)17(12-14)29-3/h5-8,11-12H,9-10,23H2,1-4H3,(H,24,25)

Standard InChI Key:  SDCYAZHJCRONEF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5285373

   ---

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: 443.53

Molecular Weight (Monoisotopic): 443.1515

AlogP: 3.65

#Rotatable Bonds: 10

Polar Surface Area: 104.93

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.42

CX LogP: 4.18

CX LogD: 4.18

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.46

Np Likeness Score: -0.69

References

1. Soltan OM, Shoman ME, Abdel-Aziz SA, Narumi A, Konno H, Abdel-Aziz M..  (2021)  Molecular hybrids: A five-year survey on structures of multiple targeted hybrids of protein kinase inhibitors for cancer therapy.,  225  [PMID:34450497] [10.1016/j.ejmech.2021.113768]

Source

Source(1):

• Scientific Literature