ID: ALA2337803

Max Phase: Preclinical

Molecular Formula: C21H17F3N2O2

Molecular Weight: 386.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cc1c(F)cccc1F)Nc1cc(COCc2ccc(F)cc2)ccn1

Standard InChI:  InChI=1S/C21H17F3N2O2/c22-16-6-4-14(5-7-16)12-28-13-15-8-9-25-20(10-15)26-21(27)11-17-18(23)2-1-3-19(17)24/h1-10H,11-13H2,(H,25,26,27)

Standard InChI Key:  MYVYRGZOHGVKKE-UHFFFAOYSA-N

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

Properties

Molecular Weight: 386.37

Molecular Weight (Monoisotopic): 386.1242

AlogP: 4.40

#Rotatable Bonds: 7

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.99

CX Basic pKa: 3.92

CX LogP: 4.45

CX LogD: 4.45

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.66

Np Likeness Score: -1.36

References

1. Ichihara Y, Fujimura R, Tsuneki H, Wada T, Okamoto K, Gouda H, Hirono S, Sugimoto K, Matsuya Y, Sasaoka T, Toyooka N..  (2013)  Rational design and synthesis of 4-substituted 2-pyridin-2-ylamides with inhibitory effects on SH2 domain-containing inositol 5'-phosphatase 2 (SHIP2).,  62  [PMID:23434638] [10.1016/j.ejmech.2013.01.014]

Source

Source(1):

• Scientific Literature