1-tert-Butyl-3-{6-(3,5-dimethoxy-phenyl)-2-[3-(4-methyl-piperazin-1-yl)-propylamino]-pyrido[2,3-d]pyrimidin-7-yl}-urea

ID: ALA189059

PubChem CID: 5330167

Max Phase: Preclinical

Molecular Formula: C28H40N8O3

Molecular Weight: 536.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(OC)cc(-c2cc3cnc(NCCCN4CCN(C)CC4)nc3nc2NC(=O)NC(C)(C)C)c1

Standard InChI:  InChI=1S/C28H40N8O3/c1-28(2,3)34-27(37)33-25-23(19-14-21(38-5)17-22(15-19)39-6)16-20-18-30-26(32-24(20)31-25)29-8-7-9-36-12-10-35(4)11-13-36/h14-18H,7-13H2,1-6H3,(H3,29,30,31,32,33,34,37)

Standard InChI Key:  VYWXBPWMVHMUQW-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA189059

   Pyrido[2,3-d]pyrimidine 103

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: 536.68

Molecular Weight (Monoisotopic): 536.3223

AlogP: 3.68

#Rotatable Bonds: 9

Polar Surface Area: 116.77

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.52

CX Basic pKa: 8.04

CX LogP: 2.72

CX LogD: 1.99

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.35

Np Likeness Score: -1.06

References

1. Thompson AM, Delaney AM, Hamby JM, Schroeder MC, Spoon TA, Crean SM, Showalter HD, Denny WA..  (2005)  Synthesis and structure-activity relationships of soluble 7-substituted 3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-amines and related ureas as dual inhibitors of the fibroblast growth factor receptor-1 and vascular endothelial growth factor receptor-2 tyrosine kinases.,  48  (14): [PMID:16000000] [10.1021/jm0500931]

Source

Source(1):

• Scientific Literature