(S)-1-(3-(benzyloxy)-4-(ethoxycarbonyl)-2-oxo-2,5-dihydro-1H-pyrrol-1-yl)-3-methyl-1-oxobutan-2-aminium 2,2,2-trifluoroacetate

ID: ALA3764126

Chembl Id: CHEMBL3764126

PubChem CID: 145949133

Max Phase: Preclinical

Molecular Formula: C21H25F3N2O7

Molecular Weight: 360.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(OCc2ccccc2)C(=O)N(C(=O)[C@@H](N)C(C)C)C1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C19H24N2O5.C2HF3O2/c1-4-25-19(24)14-10-21(17(22)15(20)12(2)3)18(23)16(14)26-11-13-8-6-5-7-9-13;3-2(4,5)1(6)7/h5-9,12,15H,4,10-11,20H2,1-3H3;(H,6,7)/t15-;/m0./s1

Standard InChI Key:  UUMZMCQKFJLEFL-RSAXXLAASA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 360.41

Molecular Weight (Monoisotopic): 360.1685

AlogP: 1.37

#Rotatable Bonds: 7

Polar Surface Area: 98.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.82

CX Basic pKa: 6.79

CX LogP: 1.58

CX LogD: 1.49

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.74

Np Likeness Score: -0.23

References

1. Dhavan AA, Ionescu AC, Kaduskar RD, Brambilla E, Dallavalle S, Varoni EM, Iriti M..  (2016)  Antibacterial and antifungal activities of 2,3-pyrrolidinedione derivatives against oral pathogens.,  26  (5): [PMID:26860735] [10.1016/j.bmcl.2016.01.082]

Source

Source(1):

• Scientific Literature