ID: ALA4458906

Max Phase: Preclinical

Molecular Formula: C22H21ClFN3O4

Molecular Weight: 445.88

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1C(=O)CCc2cc(N3CC[C@](O)(C(=O)NCc4cc(F)cc(Cl)c4)C3=O)ccc21

Standard InChI:  InChI=1S/C22H21ClFN3O4/c1-26-18-4-3-17(10-14(18)2-5-19(26)28)27-7-6-22(31,21(27)30)20(29)25-12-13-8-15(23)11-16(24)9-13/h3-4,8-11,31H,2,5-7,12H2,1H3,(H,25,29)/t22-/m0/s1

Standard InChI Key:  KZVCOYJMMQJKSI-QFIPXVFZSA-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: 445.88

Molecular Weight (Monoisotopic): 445.1205

AlogP: 2.17

#Rotatable Bonds: 4

Polar Surface Area: 89.95

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.76

CX Basic pKa:

CX LogP: 1.51

CX LogD: 1.51

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.71

Np Likeness Score: -1.21

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