ID: ALA4869945

Max Phase: Preclinical

Molecular Formula: C22H18F3N3O2

Molecular Weight: 413.40

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@](O)(Cn1ccc(-c2ccccc2)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1

Standard InChI:  InChI=1S/C22H18F3N3O2/c1-21(30,14-28-10-9-17(13-28)15-5-3-2-4-6-15)20(29)27-18-8-7-16(12-26)19(11-18)22(23,24)25/h2-11,13,30H,14H2,1H3,(H,27,29)/t21-/m0/s1

Standard InChI Key:  QTIQQQXWFXAXOL-NRFANRHFSA-N

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

Properties

Molecular Weight: 413.40

Molecular Weight (Monoisotopic): 413.1351

AlogP: 4.44

#Rotatable Bonds: 5

Polar Surface Area: 78.05

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.09

CX Basic pKa:

CX LogP: 4.52

CX LogD: 4.52

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.65

Np Likeness Score: -1.20

References

1. He Y, Hwang DJ, Ponnusamy S, Thiyagarajan T, Mohler ML, Narayanan R, Miller DD..  (2021)  Exploration and Biological Evaluation of Basic Heteromonocyclic Propanamide Derivatives as SARDs for the Treatment of Enzalutamide-Resistant Prostate Cancer.,  64  (15.0): [PMID:34269581] [10.1021/acs.jmedchem.1c00439]

Source

Source(1):

• Scientific Literature