5-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-4,5-dihydrothiazol-2-amine

ID: ALA5272382

Chembl Id: CHEMBL5272382

Max Phase: Preclinical

Molecular Formula: C19H23N3O4S

Molecular Weight: 389.48

Names and Identifiers

Canonical SMILES:  COc1ccc(C2SC(N)=NC2c2cc(OC)c(OC)c(OC)c2)cc1N

Standard InChI:  InChI=1S/C19H23N3O4S/c1-23-13-6-5-10(7-12(13)20)18-16(22-19(21)27-18)11-8-14(24-2)17(26-4)15(9-11)25-3/h5-9,16,18H,20H2,1-4H3,(H2,21,22)

Standard InChI Key:  LCYWNJMYLVFAEC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5272382

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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: 389.48

Molecular Weight (Monoisotopic): 389.1409

AlogP: 3.15

#Rotatable Bonds: 6

Polar Surface Area: 101.32

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.05

CX LogP: 2.29

CX LogD: 1.56

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.73

Np Likeness Score: 0.09

References

1. Sharma PC, Bansal KK, Sharma A, Sharma D, Deep A..  (2020)  Thiazole-containing compounds as therapeutic targets for cancer therapy.,  188  [PMID:31926469] [10.1016/j.ejmech.2019.112016]

Source

Source(1):

• Scientific Literature