ID: ALA4638243

Max Phase: Preclinical

Molecular Formula: C20H25ClFN3O2

Molecular Weight: 393.89

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1CCC2(CCCN(C(=O)Nc3ccc(F)c(Cl)c3)C2)CN1CC1CC1

Standard InChI:  InChI=1S/C20H25ClFN3O2/c21-16-10-15(4-5-17(16)22)23-19(27)24-9-1-7-20(12-24)8-6-18(26)25(13-20)11-14-2-3-14/h4-5,10,14H,1-3,6-9,11-13H2,(H,23,27)

Standard InChI Key:  GGJOBXUCBJXUBY-UHFFFAOYSA-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: 393.89

Molecular Weight (Monoisotopic): 393.1619

AlogP: 4.13

#Rotatable Bonds: 3

Polar Surface Area: 52.65

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.40

CX Basic pKa:

CX LogP: 2.89

CX LogD: 2.89

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.84

Np Likeness Score: -1.54

References

1. Kalliokoski T, Rummakko P, Rantanen M, Blaesse M, Augustin M, Ummenthala GR, Choudhary S, Venäläinen J..  (2020)  Discovery of sulfonamides and 9-oxo-2,8-diazaspiro[5,5]undecane-2-carboxamides as human kynurenine aminotransferase 2 (KAT2) inhibitors.,  30  (8): [PMID:32113843] [10.1016/j.bmcl.2020.127060]

2. Kalliokoski T, Rummakko P, Rantanen M, Blaesse M, Augustin M, Ummenthala GR, Choudhary S, Venäläinen J..  (2020)  Discovery of sulfonamides and 9-oxo-2,8-diazaspiro[5,5]undecane-2-carboxamides as human kynurenine aminotransferase 2 (KAT2) inhibitors.,  30  (8): [PMID:32113843] [10.1016/j.bmcl.2020.127060]

Source

Source(1):

• Scientific Literature