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

ID: ALA4475773

PubChem CID: 155537727

Max Phase: Preclinical

Molecular Formula: C23H25F3N6O2

Molecular Weight: 474.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1cc(Nc3ncc(NC4CCC4)c(C(F)(F)F)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(29-13-3-2-4-13)21(31-22)23(24,25)26/h5-6,9-10,13,18-19,29H,2-4,7-8,11H2,1H3,(H,27,33)(H,28,30,31)/t18-,19+/m1/s1

Standard InChI Key:  WIUBGKOFXQCZTI-MOPGFXCFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4475773

   ---

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: 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: 12.70

CX Basic pKa: 1.10

CX LogP: 2.15

CX LogD: 2.15

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.58

Np Likeness Score: -1.01

References

1. Valenciano AL, Ramsey AC, Santos WL, Mackey ZB..  (2016)  Discovery and antiparasitic activity of AZ960 as a Trypanosoma brucei ERK8 inhibitor.,  24  (19): [PMID:27519462] [10.1016/j.bmc.2016.07.069]

Source

Source(1):

• Scientific Literature