(Z)-N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-(2-(4-((2-hydroxyethoxy)methyl)-1H-1,2,3-triazol-1-yl)ethylamino)-1,2,5-oxadiazole-3-carboximidamide

ID: ALA5091825

Chembl Id: CHEMBL5091825

PubChem CID: 141755881

Max Phase: Preclinical

Molecular Formula: C16H18BrFN8O4

Molecular Weight: 485.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  OCCOCc1cn(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)nn1

Standard InChI:  InChI=1S/C16H18BrFN8O4/c17-12-7-10(1-2-13(12)18)20-16(22-28)14-15(24-30-23-14)19-3-4-26-8-11(21-25-26)9-29-6-5-27/h1-2,7-8,27-28H,3-6,9H2,(H,19,24)(H,20,22)

Standard InChI Key:  LFOXSTPPEXOYIT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5091825

   ---

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

Calculated Properties

Molecular Weight: 485.27

Molecular Weight (Monoisotopic): 484.0618

AlogP: 1.43

#Rotatable Bonds: 10

Polar Surface Area: 155.74

Molecular Species: ACID

HBA: 11

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.60

CX Basic pKa:

CX LogP: 1.14

CX LogD: -0.56

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.11

Np Likeness Score: -2.09

References

1. He X, He G, Chu Z, Wu H, Wang J, Ge Y, Shen H, Zhang S, Shan J, Peng K, Wei Z, Zou Y, Xu Y, Zhu Q..  (2021)  Discovery of the First Potent IDO1/IDO2 Dual Inhibitors: A Promising Strategy for Cancer Immunotherapy.,  64  (24.0): [PMID:34854662] [10.1021/acs.jmedchem.1c01305]

2. Zhang Y, Hu Z, Zhang J, Ren C, Wang Y..  (2022)  Dual-target inhibitors of indoleamine 2, 3 dioxygenase 1 (Ido1): A promising direction in cancer immunotherapy.,  238  [PMID:35696861] [10.1016/j.ejmech.2022.114524]

3. He G, Wan S, Wu Y, Chu Z, Shen H, Zhang S, Chen L, Bao Z, Gu S, Huang J, Huang L, Gong G, Zou Y, Zhu Q, Xu Y..  (2022)  Discovery of the First Selective IDO2 Inhibitor As Novel Immunotherapeutic Avenues for Rheumatoid Arthritis.,  65  (21.0): [PMID:35952367] [10.1021/acs.jmedchem.2c00263]

Source

Source(1):

• Scientific Literature