ID: ALA4556838

Max Phase: Preclinical

Molecular Formula: C18H17ClN2O3

Molecular Weight: 344.80

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NCc1ccc(Cl)cc1)[C@@]1(O)CCN(c2ccccc2)C1=O

Standard InChI:  InChI=1S/C18H17ClN2O3/c19-14-8-6-13(7-9-14)12-20-16(22)18(24)10-11-21(17(18)23)15-4-2-1-3-5-15/h1-9,24H,10-12H2,(H,20,22)/t18-/m0/s1

Standard InChI Key:  QFTHJWPUKORXPM-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: 344.80

Molecular Weight (Monoisotopic): 344.0928

AlogP: 2.12

#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: 1.96

CX LogD: 1.96

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.83

Np Likeness Score: -0.83

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