4-(2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-1,6-dihydropyrimidin-4-yl)-2-fluorobenzonitrile

ID: ALA5290712

Chembl Id: CHEMBL5290712

Max Phase: Preclinical

Molecular Formula: C24H25F2N5O

Molecular Weight: 437.49

Names and Identifiers

Canonical SMILES:  COc1ccc(C2=C(c3ccc(C#N)c(F)c3)N=C(N3CCC(N)CC3)N(C)C2)cc1F

Standard InChI:  InChI=1S/C24H25F2N5O/c1-30-14-19(15-5-6-22(32-2)21(26)11-15)23(16-3-4-17(13-27)20(25)12-16)29-24(30)31-9-7-18(28)8-10-31/h3-6,11-12,18H,7-10,14,28H2,1-2H3

Standard InChI Key:  AAAQIGVEADTLPN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5290712

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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: 437.49

Molecular Weight (Monoisotopic): 437.2027

AlogP: 3.44

#Rotatable Bonds: 3

Polar Surface Area: 77.88

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.75

CX LogP: 2.35

CX LogD: -1.57

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.80

Np Likeness Score: -0.96

References

1. Mills CM, Turner J, Piña IC, Garrabrant KA, Geerts D, Bachmann AS, Peterson YK, Woster PM..  (2022)  Synthesis and evaluation of small molecule inhibitors of LSD1 for use against MYCN-expressing neuroblastoma.,  244  [PMID:36223680] [10.1016/j.ejmech.2022.114818]

Source

Source(1):

• Scientific Literature