ID: ALA4461796

Max Phase: Preclinical

Molecular Formula: C14H15N7O5S2

Molecular Weight: 425.45

Molecule Type: Unknown

Representations

Canonical SMILES:  N#Cc1cccc(N/C(=N\O)c2nonc2SCCNC(=O)CS(N)(=O)=O)c1

Standard InChI:  InChI=1S/C14H15N7O5S2/c15-7-9-2-1-3-10(6-9)18-13(19-23)12-14(21-26-20-12)27-5-4-17-11(22)8-28(16,24)25/h1-3,6,23H,4-5,8H2,(H,17,22)(H,18,19)(H2,16,24,25)

Standard InChI Key:  AQQBARGZMCCGSE-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: 425.45

Molecular Weight (Monoisotopic): 425.0576

AlogP: -0.31

#Rotatable Bonds: 8

Polar Surface Area: 196.59

Molecular Species: ACID

HBA: 10

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.88

CX Basic pKa:

CX LogP: -0.49

CX LogD: -1.97

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.11

Np Likeness Score: -2.11

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