N-(2-(Dimethylamino)ethyl)-4-((4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl)amino)benzamide

ID: ALA5271583

Chembl Id: CHEMBL5271583

Max Phase: Preclinical

Molecular Formula: C22H24FN5O2

Molecular Weight: 409.47

Names and Identifiers

Canonical SMILES:  COc1cc(F)ccc1-c1ccnc(Nc2ccc(C(=O)NCCN(C)C)cc2)n1

Standard InChI:  InChI=1S/C22H24FN5O2/c1-28(2)13-12-24-21(29)15-4-7-17(8-5-15)26-22-25-11-10-19(27-22)18-9-6-16(23)14-20(18)30-3/h4-11,14H,12-13H2,1-3H3,(H,24,29)(H,25,26,27)

Standard InChI Key:  FRIIKUUDHMZSGB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5271583

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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: 409.47

Molecular Weight (Monoisotopic): 409.1914

AlogP: 3.33

#Rotatable Bonds: 8

Polar Surface Area: 79.38

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.48

CX Basic pKa: 8.51

CX LogP: 3.28

CX LogD: 2.14

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.59

Np Likeness Score: -1.60

References

1. Xu Z, Zhang B, Liu Z, Gou S..  (2022)  Design, synthesis and anticancer evaluation of selective 2,4-disubstituted pyrimidine CDK9 inhibitors.,  244  [PMID:36332552] [10.1016/j.ejmech.2022.114875]

Source

Source(1):

• Scientific Literature