ID: ALA3289604

Max Phase: Preclinical

Molecular Formula: C15H16F3N3O6

Molecular Weight: 277.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)O)cc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C13H15N3O4.C2HF3O2/c14-7-8-1-3-9(4-2-8)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:  ALHCVQGOFZMXLB-UHFFFAOYSA-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

Properties

Molecular Weight: 277.28

Molecular Weight (Monoisotopic): 277.1063

AlogP: 0.75

#Rotatable Bonds: 4

Polar Surface Area: 112.73

Molecular Species: ZWITTERION

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.63

CX Basic pKa: 9.25

CX LogP: -2.34

CX LogD: -2.34

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.70

Np Likeness Score: -0.48

References

1. Galletti P, Soldati R, Pori M, Durso M, Tolomelli A, Gentilucci L, Dattoli SD, Baiula M, Spampinato S, Giacomini D..  (2014)  Targeting integrins αvβ3 and α5β1 with new β-lactam derivatives.,  83  [PMID:24973662] [10.1016/j.ejmech.2014.06.041]

2. 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