ID: ALA4558399

Max Phase: Preclinical

Molecular Formula: C18H16F2N2O3

Molecular Weight: 346.33

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NCc1cc(F)cc(F)c1)[C@@]1(O)CCN(c2ccccc2)C1=O

Standard InChI:  InChI=1S/C18H16F2N2O3/c19-13-8-12(9-14(20)10-13)11-21-16(23)18(25)6-7-22(17(18)24)15-4-2-1-3-5-15/h1-5,8-10,25H,6-7,11H2,(H,21,23)/t18-/m0/s1

Standard InChI Key:  QCMLCNXMSHSKMM-SFHVURJKSA-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: 346.33

Molecular Weight (Monoisotopic): 346.1129

AlogP: 1.75

#Rotatable Bonds: 4

Polar Surface Area: 69.64

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.76

CX Basic pKa:

CX LogP: 1.64

CX LogD: 1.64

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.83

Np Likeness Score: -0.93

References

1. Heinrich T, Seenisamy J, Blume B, Bomke J, Calderini M, Eckert U, Friese-Hamim M, Kohl R, Lehmann M, Leuthner B, Musil D, Rohdich F, Zenke FT..  (2019)  Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors.,  62  (10): [PMID:30939017] [10.1021/acs.jmedchem.9b00041]

Source

Source(1):

• Scientific Literature