(R)-2-(4-fluorophenylamino)-2-oxo-1-phenylethyl 3-aminopyrazine-2-carboxylate

ID: ALA4440337

Chembl Id: CHEMBL4440337

PubChem CID: 41911206

Max Phase: Preclinical

Molecular Formula: C19H15FN4O3

Molecular Weight: 366.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nccnc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1

Standard InChI:  InChI=1S/C19H15FN4O3/c20-13-6-8-14(9-7-13)24-18(25)16(12-4-2-1-3-5-12)27-19(26)15-17(21)23-11-10-22-15/h1-11,16H,(H2,21,23)(H,24,25)/t16-/m1/s1

Standard InChI Key:  PCBMXBZZXJYVCE-MRXNPFEDSA-N

Alternative Forms

1. Parent:

   

   ALA4440337

   [(1~{r})-2-[(4-Fluorophenyl)amino]-2-Oxidanylidene-1-Phenyl-Ethyl] 3-Azanylpyrazine-2-Carboxylate

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: 366.35

Molecular Weight (Monoisotopic): 366.1128

AlogP: 2.73

#Rotatable Bonds: 5

Polar Surface Area: 107.20

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.86

CX Basic pKa: 1.72

CX LogP: 3.13

CX LogD: 3.13

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.67

Np Likeness Score: -1.37

References

1. Zhuang C, Chen F..  (2020)  Small-Molecule Inhibitors of Necroptosis: Current Status and Perspectives.,  63  (4): [PMID:31622096] [10.1021/acs.jmedchem.9b01317]

Source

Source(1):

• Scientific Literature