4-[6-(2,4-Difluorophenoxy)-8-methyl-7-oxo-7,8-dihydro-pyrido[2,3-d]pyrimidin-2-ylamino]-piperidine-1-sulfonic acid amide

ID: ALA3747489

Chembl Id: CHEMBL3747489

PubChem CID: 127038293

Max Phase: Preclinical

Molecular Formula: C19H20F2N6O4S

Molecular Weight: 466.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCN(S(N)(=O)=O)CC3)nc21

Standard InChI:  InChI=1S/C19H20F2N6O4S/c1-26-17-11(8-16(18(26)28)31-15-3-2-12(20)9-14(15)21)10-23-19(25-17)24-13-4-6-27(7-5-13)32(22,29)30/h2-3,8-10,13H,4-7H2,1H3,(H2,22,29,30)(H,23,24,25)

Standard InChI Key:  MIRPOEPPAAEKAX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3747489

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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: 466.47

Molecular Weight (Monoisotopic): 466.1235

AlogP: 1.48

#Rotatable Bonds: 5

Polar Surface Area: 132.44

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.44

CX Basic pKa: 2.56

CX LogP: 0.42

CX LogD: 0.42

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.58

Np Likeness Score: -1.50

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