ID: ALA4448724

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(c2cnc3[nH]ccc3c2)C1=O

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

Standard InChI Key:  FCQXUOXAHALHCG-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: 10.76

CX Basic pKa: 2.60

CX LogP: 1.35

CX LogD: 1.35

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.58

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