ID: ALA4576078

Max Phase: Preclinical

Molecular Formula: C19H18ClFN2O3

Molecular Weight: 376.81

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccccc1N1CC[C@](O)(C(=O)NCc2cc(F)cc(Cl)c2)C1=O

Standard InChI:  InChI=1S/C19H18ClFN2O3/c1-12-4-2-3-5-16(12)23-7-6-19(26,18(23)25)17(24)22-11-13-8-14(20)10-15(21)9-13/h2-5,8-10,26H,6-7,11H2,1H3,(H,22,24)/t19-/m0/s1

Standard InChI Key:  RIXWIRWAEADUJU-IBGZPJMESA-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: 376.81

Molecular Weight (Monoisotopic): 376.0990

AlogP: 2.57

#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: 2.62

CX LogD: 2.62

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.81

Np Likeness Score: -1.19

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