1-cyclopentyl-N-(3-fluoro-4-(7-((1-methylpiperidin-4-yl)methyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)phenyl)-3-(5-methylpyridin-2-yl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

ID: ALA4860402

Chembl Id: CHEMBL4860402

PubChem CID: 164616023

Max Phase: Preclinical

Molecular Formula: C36H41FN8O4

Molecular Weight: 668.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2c(=O)c(C(=O)Nc3ccc(Oc4ncnc5c4CCN(CC4CCN(C)CC4)C5)c(F)c3)cn(C3CCCC3)c2=O)nc1

Standard InChI:  InChI=1S/C36H41FN8O4/c1-23-7-10-32(38-18-23)45-35(47)28(20-44(36(45)48)26-5-3-4-6-26)33(46)41-25-8-9-31(29(37)17-25)49-34-27-13-16-43(21-30(27)39-22-40-34)19-24-11-14-42(2)15-12-24/h7-10,17-18,20,22,24,26H,3-6,11-16,19,21H2,1-2H3,(H,41,46)

Standard InChI Key:  SAIJSXPUPZBTMI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4860402

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 668.77

Molecular Weight (Monoisotopic): 668.3235

AlogP: 4.49

#Rotatable Bonds: 8

Polar Surface Area: 127.48

Molecular Species: BASE

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.97

CX Basic pKa: 9.22

CX LogP: 4.38

CX LogD: 2.28

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.29

Np Likeness Score: -1.51

References

1. Inoue S, Yamane Y, Tsukamoto S, Murai N, Azuma H, Nagao S, Nishibata K, Fukushima S, Ichikawa K, Nakagawa T, Hata Sugi N, Ito D, Kato Y, Goto A, Kakiuchi D, Ueno T, Matsui J, Matsushima T..  (2021)  Discovery of 5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine derivatives as novel selective Axl inhibitors.,  48  [PMID:34271070] [10.1016/j.bmcl.2021.128247]

Source

Source(1):

• Scientific Literature