ID: ALA4587873

Max Phase: Preclinical

Molecular Formula: C19H20N2O3

Molecular Weight: 324.38

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cccc(CNC(=O)[C@@]2(O)CCN(c3ccccc3)C2=O)c1

Standard InChI:  InChI=1S/C19H20N2O3/c1-14-6-5-7-15(12-14)13-20-17(22)19(24)10-11-21(18(19)23)16-8-3-2-4-9-16/h2-9,12,24H,10-11,13H2,1H3,(H,20,22)/t19-/m0/s1

Standard InChI Key:  UTRRRVIQNWZMLA-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: 324.38

Molecular Weight (Monoisotopic): 324.1474

AlogP: 1.78

#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: 10.77

CX Basic pKa:

CX LogP: 1.87

CX LogD: 1.87

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.84

Np Likeness Score: -0.80

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