ID: ALA4533432

Max Phase: Preclinical

Molecular Formula: C17H19F3N6O3S

Molecular Weight: 444.44

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1(C(=O)NCCSc2nonc2/C(=N/O)Nc2ccc(F)c(C(F)F)c2)CCN1

Standard InChI:  InChI=1S/C17H19F3N6O3S/c1-17(4-5-22-17)16(27)21-6-7-30-15-12(25-29-26-15)14(24-28)23-9-2-3-11(18)10(8-9)13(19)20/h2-3,8,13,22,28H,4-7H2,1H3,(H,21,27)(H,23,24)

Standard InChI Key:  OVVWKCVIQXKHSW-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: 444.44

Molecular Weight (Monoisotopic): 444.1191

AlogP: 2.35

#Rotatable Bonds: 8

Polar Surface Area: 124.67

Molecular Species: ZWITTERION

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.60

CX Basic pKa: 9.21

CX LogP: 0.37

CX LogD: 0.38

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.12

Np Likeness Score: -1.36

References

1. Steeneck C, Kinzel O, Anderhub S, Hornberger M, Pinto S, Morschhaeuser B, Braun F, Kleymann G, Hoffmann T..  (2020)  Discovery of Hydroxyamidine Based Inhibitors of IDO1 for Cancer Immunotherapy with Reduced Potential for Glucuronidation.,  11  (2): [PMID:32071686] [10.1021/acsmedchemlett.9b00572]

Source

Source(1):

• Scientific Literature