3-(4-fluorophenyl)-1-isopropyl-N-(4-((6-(4-(4-methylpiperazin-1-yl)piperidine-1-carboxamido)pyrimidin-4-yl)oxy)phenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

ID: ALA4846932

Chembl Id: CHEMBL4846932

PubChem CID: 164609146

Max Phase: Preclinical

Molecular Formula: C35H40FN9O5

Molecular Weight: 685.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)n1cc(C(=O)Nc2ccc(Oc3cc(NC(=O)N4CCC(N5CCN(C)CC5)CC4)ncn3)cc2)c(=O)n(-c2ccc(F)cc2)c1=O

Standard InChI:  InChI=1S/C35H40FN9O5/c1-23(2)44-21-29(33(47)45(35(44)49)27-8-4-24(36)5-9-27)32(46)39-25-6-10-28(11-7-25)50-31-20-30(37-22-38-31)40-34(48)43-14-12-26(13-15-43)42-18-16-41(3)17-19-42/h4-11,20-23,26H,12-19H2,1-3H3,(H,39,46)(H,37,38,40,48)

Standard InChI Key:  QPIHEOATRHIZAP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4846932

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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: 685.76

Molecular Weight (Monoisotopic): 685.3136

AlogP: 3.80

#Rotatable Bonds: 8

Polar Surface Area: 146.93

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.49

CX Basic pKa: 8.14

CX LogP: 3.18

CX LogD: 2.26

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.28

Np Likeness Score: -1.62

References

1. Inoue S, Yamane Y, Tsukamoto S, Azuma H, Nagao S, Murai N, 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 a potent and selective Axl inhibitor in preclinical model.,  39  [PMID:33930844] [10.1016/j.bmc.2021.116137]

2. 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