N-{2-[(1R,4S)-6-(4-Cyclobutylamino-5-trifluoromethyl-pyrimidin-2-ylamino)-1,2,3,4-tetrahydro-1,4-epiazano-naphthalen-9-yl]-2-oxo-ethyl}-acetamide

ID: ALA4075828

Chembl Id: CHEMBL4075828

Cas Number: 942487-62-9

PubChem CID: 25265829

Max Phase: Preclinical

Molecular Formula: C23H25F3N6O2

Molecular Weight: 474.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1cc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)ccc12

Standard InChI:  InChI=1S/C23H25F3N6O2/c1-12(33)27-11-20(34)32-18-7-8-19(32)16-9-14(5-6-15(16)18)30-22-28-10-17(23(24,25)26)21(31-22)29-13-3-2-4-13/h5-6,9-10,13,18-19H,2-4,7-8,11H2,1H3,(H,27,33)(H2,28,29,30,31)/t18-,19+/m1/s1

Standard InChI Key:  RYYNGWLOYLRZLK-MOPGFXCFSA-N

Alternative Forms

1. Parent:

   

   ALA4075828

   Acetamide, N-[2-[(1R,4S)-6-[[4-(cyclobutylamino)-5-(trifluoromethyl)-2-pyrimidinyl]amino]-1,2,3,4-tetrahydronaphthalen-1,4-imin-9-yl]-2-oxoethyl]-

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 474.49

Molecular Weight (Monoisotopic): 474.1991

AlogP: 4.06

#Rotatable Bonds: 6

Polar Surface Area: 99.25

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.57

CX Basic pKa: 4.25

CX LogP: 2.36

CX LogD: 2.36

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.58

Np Likeness Score: -0.97

References

1. Zhu JY, Cuellar RA, Berndt N, Lee HE, Olesen SH, Martin MP, Jensen JT, Georg GI, Schönbrunn E..  (2017)  Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.,  60  (18): [PMID:28792760] [10.1021/acs.jmedchem.7b00996]

2. Du X, Li J, Luo X, Li R, Li F, Zhang Y, Shi J, He J..  (2020)  Structure-activity relationships of Wee1 inhibitors: A review.,  203  [PMID:32688199] [10.1016/j.ejmech.2020.112524]

Source

Source(1):

• Scientific Literature