N-(4-(2-(cyclopropanecarboxamido)pyridin-4-yloxy)-3-fluorophenyl)-3-(4-fluorophenyl)-1-isopropyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

ID: ALA4873571

Chembl Id: CHEMBL4873571

PubChem CID: 164622097

Max Phase: Preclinical

Molecular Formula: C29H25F2N5O5

Molecular Weight: 561.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O

Standard InChI:  InChI=1S/C29H25F2N5O5/c1-16(2)35-15-22(28(39)36(29(35)40)20-8-5-18(30)6-9-20)27(38)33-19-7-10-24(23(31)13-19)41-21-11-12-32-25(14-21)34-26(37)17-3-4-17/h5-17H,3-4H2,1-2H3,(H,33,38)(H,32,34,37)

Standard InChI Key:  TXHCXRCHSIVMSN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4873571

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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: 561.55

Molecular Weight (Monoisotopic): 561.1824

AlogP: 4.65

#Rotatable Bonds: 8

Polar Surface Area: 124.32

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.88

CX Basic pKa: 4.84

CX LogP: 4.22

CX LogD: 4.22

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.32

Np Likeness Score: -1.65

References

1. Zhang H, Peng X, Dai Y, Shao J, Ji Y, Sun Y, Liu B, Cheng X, Ai J, Duan W..  (2021)  Discovery of a Pyrimidinedione Derivative as a Potent and Orally Bioavailable Axl Inhibitor.,  64  (7.0): [PMID:33733758] [10.1021/acs.jmedchem.0c02093]

Source

Source(1):

• Scientific Literature