N-(4-(7-(2-(azetidin-1-yl)-2-oxoethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)-3-fluorophenyl)-3-(4-fluorophenyl)-1-isopropyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

ID: ALA4851171

Chembl Id: CHEMBL4851171

PubChem CID: 164617842

Max Phase: Preclinical

Molecular Formula: C32H31F2N7O5

Molecular Weight: 631.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(CC(=O)N3CCC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O

Standard InChI:  InChI=1S/C32H31F2N7O5/c1-19(2)40-15-24(31(44)41(32(40)45)22-7-4-20(33)5-8-22)29(43)37-21-6-9-27(25(34)14-21)46-30-23-10-13-38(16-26(23)35-18-36-30)17-28(42)39-11-3-12-39/h4-9,14-15,18-19H,3,10-13,16-17H2,1-2H3,(H,37,43)

Standard InChI Key:  ULIRDGCRHUZAAA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4851171

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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: 631.64

Molecular Weight (Monoisotopic): 631.2355

AlogP: 3.28

#Rotatable Bonds: 8

Polar Surface Area: 131.66

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.98

CX Basic pKa: 5.48

CX LogP: 2.57

CX LogD: 2.57

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.31

Np Likeness Score: -1.73

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