4-(2-(Carboxymethyl)-4-oxoazetidine-1-carboxamidomethyl)-benzenaminium Trifluoroacetate

ID: ALA4794300

Chembl Id: CHEMBL4794300

PubChem CID: 162673161

Max Phase: Preclinical

Molecular Formula: C15H16F3N3O6

Molecular Weight: 277.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ccc(CNC(=O)N2C(=O)CC2CC(=O)O)cc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C13H15N3O4.C2HF3O2/c14-9-3-1-8(2-4-9)7-15-13(20)16-10(5-11(16)17)6-12(18)19;3-2(4,5)1(6)7/h1-4,10H,5-7,14H2,(H,15,20)(H,18,19);(H,6,7)

Standard InChI Key:  KQQPMJPLUTYQMW-UHFFFAOYSA-N

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: 277.28

Molecular Weight (Monoisotopic): 277.1063

AlogP: 0.55

#Rotatable Bonds: 4

Polar Surface Area: 112.73

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.83

CX Basic pKa: 4.44

CX LogP: -0.93

CX LogD: -3.40

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.55

Np Likeness Score: -0.44

References

1. Baiula M,Galletti P,Martelli G,Soldati R,Belvisi L,Civera M,Dattoli SD,Spampinato SM,Giacomini D.  (2016)  New β-Lactam Derivatives Modulate Cell Adhesion and Signaling Mediated by RGD-Binding and Leukocyte Integrins.,  59  (21): [PMID:27726366] [10.1021/acs.jmedchem.6b00576]

Source

Source(1):

• Scientific Literature