ID: ALA4559822

Max Phase: Preclinical

Molecular Formula: C19H15ClFN3O3

Molecular Weight: 387.80

Molecule Type: Unknown

Representations

Canonical SMILES:  N#Cc1ccc(N2CC[C@](O)(C(=O)NCc3cc(F)cc(Cl)c3)C2=O)cc1

Standard InChI:  InChI=1S/C19H15ClFN3O3/c20-14-7-13(8-15(21)9-14)11-23-17(25)19(27)5-6-24(18(19)26)16-3-1-12(10-22)2-4-16/h1-4,7-9,27H,5-6,11H2,(H,23,25)/t19-/m0/s1

Standard InChI Key:  SVXAGSRVOWQLDP-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: 387.80

Molecular Weight (Monoisotopic): 387.0786

AlogP: 2.13

#Rotatable Bonds: 4

Polar Surface Area: 93.43

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.75

CX Basic pKa:

CX LogP: 1.96

CX LogD: 1.96

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.79

Np Likeness Score: -1.43

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