methyl N-3-(4-(N-(3-bromo-4-fluorophenyl)-N'-hydroxycarbamimidoyl)-1,2,5-oxadiazol-3-ylamino)propyl-P-methylphosphonamidate

ID: ALA4791168

Chembl Id: CHEMBL4791168

PubChem CID: 162671410

Max Phase: Preclinical

Molecular Formula: C14H19BrFN6O4P

Molecular Weight: 465.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COP(C)(=O)NCCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1

Standard InChI:  InChI=1S/C14H19BrFN6O4P/c1-25-27(2,24)18-7-3-6-17-13-12(21-26-22-13)14(20-23)19-9-4-5-11(16)10(15)8-9/h4-5,8,23H,3,6-7H2,1-2H3,(H,17,22)(H,18,24)(H,19,20)

Standard InChI Key:  PNWWIOCNZXFHEC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4791168

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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: 465.22

Molecular Weight (Monoisotopic): 464.0373

AlogP: 3.08

#Rotatable Bonds: 9

Polar Surface Area: 133.90

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.93

CX Basic pKa:

CX LogP: 1.40

CX LogD: -0.03

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.11

Np Likeness Score: -1.46

References

1. Feng X,Liao D,Liu D,Ping A,Li Z,Bian J.  (2020)  Development of Indoleamine 2,3-Dioxygenase 1 Inhibitors for Cancer Therapy and Beyond: A Recent Perspective.,  63  (24.0): [PMID:33215494] [10.1021/acs.jmedchem.0c00925]

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. Singh R, Salunke DB..  (2021)  Diverse chemical space of indoleamine-2,3-dioxygenase 1 (Ido1) inhibitors.,  211  [PMID:33341650] [10.1016/j.ejmech.2020.113071]

4. Mancini RS, Barden CJ, Weaver DF, Reed MA..  (2021)  Furazans in Medicinal Chemistry.,  64  (4.0): [PMID:33569941] [10.1021/acs.jmedchem.0c01901]

Source

Source(1):

• Scientific Literature