5-[(2,6-Difluoro-3,5-dimethoxyphenyl)methoxy]-N-{3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidin-2-amine

ID: ALA5206147

PubChem CID: 129180276

Max Phase: Preclinical

Molecular Formula: C29H35F3N6O3

Molecular Weight: 572.63

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c(F)c(COc2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)c(F)c3)nc2)c1F

Standard InChI:  InChI=1S/C29H35F3N6O3/c1-36-10-12-37(13-11-36)20-6-8-38(9-7-20)24-5-4-19(14-23(24)30)35-29-33-16-21(17-34-29)41-18-22-27(31)25(39-2)15-26(40-3)28(22)32/h4-5,14-17,20H,6-13,18H2,1-3H3,(H,33,34,35)

Standard InChI Key:  UEJDKYLMUXYNLX-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5206147

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 572.63

Molecular Weight (Monoisotopic): 572.2723

AlogP: 4.45

#Rotatable Bonds: 9

Polar Surface Area: 75.22

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.34

CX LogP: 3.83

CX LogD: 2.77

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.40

Np Likeness Score: -1.20

References

1. Kuriwaki I, Kameda M, Iikubo K, Hisamichi H, Kawamoto Y, Kikuchi S, Moritomo H, Terasaka T, Iwai Y, Noda A, Tomiyama H, Kikuchi A, Hirano M..  (2022)  Discovery of ASP5878: Synthesis and structure-activity relationships of pyrimidine derivatives as pan-FGFRs inhibitors with improved metabolic stability and suppressed hERG channel inhibitory activity.,  59  [PMID:35219181] [10.1016/j.bmc.2022.116657]

Source

Source(1):

• Scientific Literature