methyl rac-N-[2-({4-[N-(3-bromo-4-fluorophenyl)-N'-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl}amino)ethyl]-P-methylphosphonamidate

ID: ALA4514196

Chembl Id: CHEMBL4514196

PubChem CID: 155539267

Max Phase: Preclinical

Molecular Formula: C13H17BrFN6O4P

Molecular Weight: 451.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COP(C)(=O)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1

Standard InChI:  InChI=1S/C13H17BrFN6O4P/c1-24-26(2,23)17-6-5-16-12-11(20-25-21-12)13(19-22)18-8-3-4-10(15)9(14)7-8/h3-4,7,22H,5-6H2,1-2H3,(H,16,21)(H,17,23)(H,18,19)

Standard InChI Key:  ZRFDBYNFXGNBLV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4514196

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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: 451.19

Molecular Weight (Monoisotopic): 450.0216

AlogP: 2.69

#Rotatable Bonds: 8

Polar Surface Area: 133.90

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.81

CX Basic pKa: ┄

CX LogP: 1.33

CX LogD: -0.19

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.12

Np Likeness Score: -1.50

References

1. Du Q, Feng X, Wang Y, Xu X, Zhang Y, Qu X, Li Z, Bian J..  (2019)  Discovery of phosphonamidate IDO1 inhibitors for the treatment of non-small cell lung cancer.,  182  [PMID:31445231] [10.1016/j.ejmech.2019.111629]

Source

Source(1):

• Scientific Literature