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

ID: ALA4060079

Chembl Id: CHEMBL4060079

PubChem CID: 135316952

Max Phase: Preclinical

Molecular Formula: C30H39Cl2N7O5

Molecular Weight: 648.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCOCC4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl

Standard InChI:  InChI=1S/C30H39Cl2N7O5/c1-36(2)11-5-6-24(40)37-12-7-21(8-13-37)39-28-19(17-33-29(35-28)34-20-9-14-44-15-10-20)18-38(30(39)41)27-25(31)22(42-3)16-23(43-4)26(27)32/h5-6,16-17,20-21H,7-15,18H2,1-4H3,(H,33,34,35)/b6-5+

Standard InChI Key:  VEGCSHHXEINKOV-AATRIKPKSA-N

Alternative Forms

1. Parent:

   

   ALA4060079

   ---

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: 648.59

Molecular Weight (Monoisotopic): 647.2390

AlogP: 4.45

#Rotatable Bonds: 9

Polar Surface Area: 112.60

Molecular Species: BASE

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.81

CX LogP: 2.10

CX LogD: 0.68

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.39

Np Likeness Score: -0.59

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