5-(3-Isopropoxy-benzyl)-pyrimidine-2,4-diamine

ID: ALA334919

Chembl Id: CHEMBL334919

PubChem CID: 10682649

Max Phase: Preclinical

Molecular Formula: C14H18N4O

Molecular Weight: 258.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Oc1cccc(Cc2cnc(N)nc2N)c1

Standard InChI:  InChI=1S/C14H18N4O/c1-9(2)19-12-5-3-4-10(7-12)6-11-8-17-14(16)18-13(11)15/h3-5,7-9H,6H2,1-2H3,(H4,15,16,17,18)

Standard InChI Key:  LPICDXCDOPBKBN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA334919

   5-(3-Isopropoxy-benzyl)-pyrimidine-2,4-diamine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 258.32

Molecular Weight (Monoisotopic): 258.1481

AlogP: 2.02

#Rotatable Bonds: 4

Polar Surface Area: 87.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.16

CX LogP: 2.37

CX LogD: 2.18

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.88

Np Likeness Score: -0.73

References

1. Chowdhury SF, Villamor VB, Guerrero RH, Leal I, Brun R, Croft SL, Goodman JM, Maes L, Ruiz-Perez LM, Pacanowska DG, Gilbert IH..  (1999)  Design, synthesis, and evaluation of inhibitors of trypanosomal and leishmanial dihydrofolate reductase.,  42  (21): [PMID:10543874] [10.1021/jm981130+]

2. 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