6-(2,6-Dichlorophenoxy)-8-methyl-2-(tetrahydro-pyran-4-ylamino)-8H-pyrido[2,3-d]pyrimidin-7-one

ID: ALA3747351

Chembl Id: CHEMBL3747351

PubChem CID: 127039333

Max Phase: Preclinical

Molecular Formula: C19H18Cl2N4O3

Molecular Weight: 421.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c(Oc2c(Cl)cccc2Cl)cc2cnc(NC3CCOCC3)nc21

Standard InChI:  InChI=1S/C19H18Cl2N4O3/c1-25-17-11(10-22-19(24-17)23-12-5-7-27-8-6-12)9-15(18(25)26)28-16-13(20)3-2-4-14(16)21/h2-4,9-10,12H,5-8H2,1H3,(H,22,23,24)

Standard InChI Key:  RBGTYQNUIHMBKM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3747351

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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: 421.28

Molecular Weight (Monoisotopic): 420.0756

AlogP: 4.02

#Rotatable Bonds: 4

Polar Surface Area: 78.27

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.56

CX LogP: 3.01

CX LogD: 3.01

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.69

Np Likeness Score: -0.82

References

1. Simon-Szabó L, Kokas M, Greff Z, Boros S, Bánhegyi P, Zsákai L, Szántai-Kis C, Vantus T, Mandl J, Bánhegyi G, Vályi-Nagy I, Őrfi L, Ullrich A, Csala M, Kéri G..  (2016)  Novel compounds reducing IRS-1 serine phosphorylation for treatment of diabetes.,  26  (2): [PMID:26704265] [10.1016/j.bmcl.2015.11.099]

Source

Source(1):

• Scientific Literature