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

ID: ALA4864780

Chembl Id: CHEMBL4864780

PubChem CID: 164624047

Max Phase: Preclinical

Molecular Formula: C36H39F2N7O4

Molecular Weight: 671.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCC(CN2CCc3c(ncnc3Oc3ccc(NC(=O)c4cn(CC5CCC5)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)C2)CC1

Standard InChI:  InChI=1S/C36H39F2N7O4/c1-42-14-11-24(12-15-42)18-43-16-13-28-31(21-43)39-22-40-34(28)49-32-10-7-26(17-30(32)38)41-33(46)29-20-44(19-23-3-2-4-23)36(48)45(35(29)47)27-8-5-25(37)6-9-27/h5-10,17,20,22-24H,2-4,11-16,18-19,21H2,1H3,(H,41,46)

Standard InChI Key:  ZNORSSZINYHFFL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4864780

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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: 671.75

Molecular Weight (Monoisotopic): 671.3032

AlogP: 4.61

#Rotatable Bonds: 9

Polar Surface Area: 114.59

Molecular Species: BASE

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.98

CX Basic pKa: 9.24

CX LogP: 4.50

CX LogD: 2.41

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.27

Np Likeness Score: -1.46

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