ID: ALA4460444

Max Phase: Preclinical

Molecular Formula: C19H16ClFN4O3

Molecular Weight: 402.81

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NCc1cc(F)cc(Cl)c1)[C@@]1(O)CCN(c2ccc3[nH]ncc3c2)C1=O

Standard InChI:  InChI=1S/C19H16ClFN4O3/c20-13-5-11(6-14(21)8-13)9-22-17(26)19(28)3-4-25(18(19)27)15-1-2-16-12(7-15)10-23-24-16/h1-2,5-8,10,28H,3-4,9H2,(H,22,26)(H,23,24)/t19-/m0/s1

Standard InChI Key:  RJYQONUBHSBQJP-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: 402.81

Molecular Weight (Monoisotopic): 402.0895

AlogP: 2.14

#Rotatable Bonds: 4

Polar Surface Area: 98.32

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.74

CX Basic pKa: 1.69

CX LogP: 1.43

CX LogD: 1.43

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -1.58

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