6-(4-tetrahydropyrrolylpiperidine-1-yl)-4-(3-(trifluoromethoxy)anilino)pyrido[3,2-d]-1,2,3-triazine

ID: ALA3765339

Chembl Id: CHEMBL3765339

PubChem CID: 127028699

Max Phase: Preclinical

Molecular Formula: C22H24F3N7O

Molecular Weight: 459.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC(F)(F)Oc1cccc(Nc2nnnc3ccc(N4CCC(N5CCCC5)CC4)nc23)c1

Standard InChI:  InChI=1S/C22H24F3N7O/c23-22(24,25)33-17-5-3-4-15(14-17)26-21-20-18(28-30-29-21)6-7-19(27-20)32-12-8-16(9-13-32)31-10-1-2-11-31/h3-7,14,16H,1-2,8-13H2,(H,26,28,29)

Standard InChI Key:  SVIQXDINSVWUAD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3765339

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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: 459.48

Molecular Weight (Monoisotopic): 459.1994

AlogP: 4.13

#Rotatable Bonds: 5

Polar Surface Area: 79.30

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.63

CX Basic pKa: 9.78

CX LogP: 4.12

CX LogD: 1.88

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.61

Np Likeness Score: -1.64

References

1. Fan YB, Li K, Huang M, Cao Y, Li Y, Jin SY, Liu WB, Wen JC, Liu D, Zhao LX..  (2016)  Design and synthesis of substituted pyrido[3,2-d]-1,2,3-triazines as potential Pim-1 inhibitors.,  26  (4): [PMID:26804231] [10.1016/j.bmcl.2016.01.032]

Source

Source(1):

• Scientific Literature