(E)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(1-(4-(dimethylamino)but-2-enoyl)piperidin-4-yl)-7-((3-fluorophenyl)amino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one

ID: ALA4079538

Chembl Id: CHEMBL4079538

PubChem CID: 135317567

Max Phase: Preclinical

Molecular Formula: C31H34Cl2FN7O4

Molecular Weight: 658.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4cccc(F)c4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl

Standard InChI:  InChI=1S/C31H34Cl2FN7O4/c1-38(2)12-6-9-25(42)39-13-10-22(11-14-39)41-29-19(17-35-30(37-29)36-21-8-5-7-20(34)15-21)18-40(31(41)43)28-26(32)23(44-3)16-24(45-4)27(28)33/h5-9,15-17,22H,10-14,18H2,1-4H3,(H,35,36,37)/b9-6+

Standard InChI Key:  VLOPFGZLJSYVCD-RMKNXTFCSA-N

Alternative Forms

1. Parent:

   

   ALA4079538

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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: 658.56

Molecular Weight (Monoisotopic): 657.2033

AlogP: 5.74

#Rotatable Bonds: 9

Polar Surface Area: 103.37

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.33

CX Basic pKa: 8.81

CX LogP: 4.25

CX LogD: 2.83

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.29

Np Likeness Score: -0.91

References

1. Li X, Guise CP, Taghipouran R, Yosaatmadja Y, Ashoorzadeh A, Paik WK, Squire CJ, Jiang S, Luo J, Xu Y, Tu ZC, Lu X, Ren X, Patterson AV, Smaill JB, Ding K..  (2017)  2-Oxo-3, 4-dihydropyrimido[4, 5-d]pyrimidinyl derivatives as new irreversible pan fibroblast growth factor receptor (FGFR) inhibitors.,  135  [PMID:28521156] [10.1016/j.ejmech.2017.04.049]

Source

Source(1):

• Scientific Literature