6-methoxy-N4-phenyl-5-((4-(trifluoromethyl)benzylidene)amino)pyrimidine-2,4-diamine

ID: ALA5288242

Chembl Id: CHEMBL5288242

Max Phase: Preclinical

Molecular Formula: C19H16F3N5O

Molecular Weight: 387.37

Names and Identifiers

Canonical SMILES:  COc1nc(N)nc(Nc2ccccc2)c1/N=C/c1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C19H16F3N5O/c1-28-17-15(24-11-12-7-9-13(10-8-12)19(20,21)22)16(26-18(23)27-17)25-14-5-3-2-4-6-14/h2-11H,1H3,(H3,23,25,26,27)/b24-11+

Standard InChI Key:  HBWGDYKGAUNROY-BHGWPJFGSA-N

Alternative Forms

1. Parent:

   

   ALA5288242

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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: 387.37

Molecular Weight (Monoisotopic): 387.1307

AlogP: 4.58

#Rotatable Bonds: 5

Polar Surface Area: 85.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.08

CX Basic pKa: 5.89

CX LogP: 5.12

CX LogD: 5.11

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.63

Np Likeness Score: -1.27

References

1. Rojas S, Parravicini O, Vettorazzi M, Tosso R, Garro A, Gutiérrez L, Andújar S, Enriz R..  (2020)  Combined MD/QTAIM techniques to evaluate ligand-receptor interactions. Scope and limitations.,  208  [PMID:32949964] [10.1016/j.ejmech.2020.112792]

Source

Source(1):

• Scientific Literature