6-(2,6-Dichlorophenoxy)-8-methyl-2-[4-(4-methyl-piperazin-1-yl)-phenylamino]-8H-pyrido[2,3-d]pyrimidin-7-one

ID: ALA3747023

Chembl Id: CHEMBL3747023

PubChem CID: 127040001

Max Phase: Preclinical

Molecular Formula: C25H24Cl2N6O2

Molecular Weight: 511.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc(Nc3ncc4cc(Oc5c(Cl)cccc5Cl)c(=O)n(C)c4n3)cc2)CC1

Standard InChI:  InChI=1S/C25H24Cl2N6O2/c1-31-10-12-33(13-11-31)18-8-6-17(7-9-18)29-25-28-15-16-14-21(24(34)32(2)23(16)30-25)35-22-19(26)4-3-5-20(22)27/h3-9,14-15H,10-13H2,1-2H3,(H,28,29,30)

Standard InChI Key:  ZRHGYSDRZJXCHG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3747023

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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: 511.41

Molecular Weight (Monoisotopic): 510.1338

AlogP: 4.92

#Rotatable Bonds: 5

Polar Surface Area: 75.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.96

CX LogP: 4.97

CX LogD: 4.31

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.41

Np Likeness Score: -1.21

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