5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazolin-2-amine

ID: ALA5208797

Chembl Id: CHEMBL5208797

PubChem CID: 168295934

Max Phase: Preclinical

Molecular Formula: C19H22N4O3

Molecular Weight: 354.41

Names and Identifiers

Canonical SMILES:  COc1cc(NCc2ccc3nc(N)ncc3c2C)cc(OC)c1OC

Standard InChI:  InChI=1S/C19H22N4O3/c1-11-12(5-6-15-14(11)10-22-19(20)23-15)9-21-13-7-16(24-2)18(26-4)17(8-13)25-3/h5-8,10,21H,9H2,1-4H3,(H2,20,22,23)

Standard InChI Key:  VXOICZBJEITWLQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5208797

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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: 354.41

Molecular Weight (Monoisotopic): 354.1692

AlogP: 3.16

#Rotatable Bonds: 6

Polar Surface Area: 91.52

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.01

CX LogP: 2.51

CX LogD: 2.51

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.70

Np Likeness Score: -0.62

References

1. Beltran-Hortelano I, Alcolea V, Font M, Pérez-Silanes S..  (2022)  Examination of multiple Trypanosoma cruzi targets in a new drug discovery approach for Chagas disease.,  58  [PMID:35189560] [10.1016/j.bmc.2021.116577]

Source

Source(1):

• Scientific Literature