ID: ALA4448427

Max Phase: Preclinical

Molecular Formula: C19H19ClFN3O5S

Molecular Weight: 455.90

Molecule Type: Unknown

Representations

Canonical SMILES:  CS(=O)(=O)Nc1cccc(N2CC[C@](O)(C(=O)NCc3cc(F)cc(Cl)c3)C2=O)c1

Standard InChI:  InChI=1S/C19H19ClFN3O5S/c1-30(28,29)23-15-3-2-4-16(10-15)24-6-5-19(27,18(24)26)17(25)22-11-12-7-13(20)9-14(21)8-12/h2-4,7-10,23,27H,5-6,11H2,1H3,(H,22,25)/t19-/m0/s1

Standard InChI Key:  JASKJMAKHABJJZ-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: 455.90

Molecular Weight (Monoisotopic): 455.0718

AlogP: 1.63

#Rotatable Bonds: 6

Polar Surface Area: 115.81

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.45

CX Basic pKa:

CX LogP: 0.48

CX LogD: 0.47

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.57

Np Likeness Score: -1.53

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