ID: ALA4550096

Max Phase: Preclinical

Molecular Formula: C21H18ClF2N3O4

Molecular Weight: 449.84

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1CCc2cc(N3CC[C@](O)(C(=O)NCc4cc(F)cc(Cl)c4F)C3=O)ccc2N1

Standard InChI:  InChI=1S/C21H18ClF2N3O4/c22-15-9-13(23)7-12(18(15)24)10-25-19(29)21(31)5-6-27(20(21)30)14-2-3-16-11(8-14)1-4-17(28)26-16/h2-3,7-9,31H,1,4-6,10H2,(H,25,29)(H,26,28)/t21-/m0/s1

Standard InChI Key:  MGGILDNIPCGICN-NRFANRHFSA-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: 449.84

Molecular Weight (Monoisotopic): 449.0954

AlogP: 2.29

#Rotatable Bonds: 4

Polar Surface Area: 98.74

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.75

CX Basic pKa:

CX LogP: 1.79

CX LogD: 1.79

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.49

Np Likeness Score: -1.09

References

1. Heinrich T, Seenisamy J, Becker F, Blume B, Bomke J, Dietz M, Eckert U, Friese-Hamim M, Gunera J, Hansen K, Leuthner B, Musil D, Pfalzgraf J, Rohdich F, Siegl C, Spuck D, Wegener A, Zenke FT..  (2019)  Identification of Methionine Aminopeptidase-2 (MetAP-2) Inhibitor M8891: A Clinical Compound for the Treatment of Cancer.,  62  (24): [PMID:31725285] [10.1021/acs.jmedchem.9b01070]

Source

Source(1):

• Scientific Literature