ID: ALA4553094

Max Phase: Preclinical

Molecular Formula: C21H19ClFN3O3

Molecular Weight: 415.85

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc2cc(N3CC[C@](O)(C(=O)NCc4cc(F)cc(Cl)c4)C3=O)ccc2[nH]1

Standard InChI:  InChI=1S/C21H19ClFN3O3/c1-12-6-14-9-17(2-3-18(14)25-12)26-5-4-21(29,20(26)28)19(27)24-11-13-7-15(22)10-16(23)8-13/h2-3,6-10,25,29H,4-5,11H2,1H3,(H,24,27)/t21-/m0/s1

Standard InChI Key:  UGLFUERNEIOGQG-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: 415.85

Molecular Weight (Monoisotopic): 415.1099

AlogP: 3.05

#Rotatable Bonds: 4

Polar Surface Area: 85.43

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.76

CX Basic pKa:

CX LogP: 2.40

CX LogD: 2.40

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: -1.33

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