ID: ALA4463138

Max Phase: Preclinical

Molecular Formula: C20H17ClFN3O3

Molecular Weight: 401.83

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NCc1cc(F)cc(Cl)c1)[C@@]1(O)CCN(c2ccc3[nH]ccc3c2)C1=O

Standard InChI:  InChI=1S/C20H17ClFN3O3/c21-14-7-12(8-15(22)10-14)11-24-18(26)20(28)4-6-25(19(20)27)16-1-2-17-13(9-16)3-5-23-17/h1-3,5,7-10,23,28H,4,6,11H2,(H,24,26)/t20-/m0/s1

Standard InChI Key:  YPBBCOGVFKOTTG-FQEVSTJZSA-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: 401.83

Molecular Weight (Monoisotopic): 401.0942

AlogP: 2.74

#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: 2.20

CX LogD: 2.20

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.59

Np Likeness Score: -1.14

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