ID: ALA4643492

Max Phase: Preclinical

Molecular Formula: C21H29N3O2

Molecular Weight: 355.48

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(C)cc(NC(=O)N2CCCC3(CCC(=O)N(C4CC4)C3)C2)c1

Standard InChI:  InChI=1S/C21H29N3O2/c1-15-10-16(2)12-17(11-15)22-20(26)23-9-3-7-21(13-23)8-6-19(25)24(14-21)18-4-5-18/h10-12,18H,3-9,13-14H2,1-2H3,(H,22,26)

Standard InChI Key:  YVYYDJFYJRAISH-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: 355.48

Molecular Weight (Monoisotopic): 355.2260

AlogP: 3.70

#Rotatable Bonds: 2

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: 13.43

CX Basic pKa:

CX LogP: 2.86

CX LogD: 2.86

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.88

Np Likeness Score: -0.91

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