ID: ALA3289605

Max Phase: Preclinical

Molecular Formula: C17H19F3N4O7

Molecular Weight: 334.33

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C15H18N4O5.C2HF3O2/c16-7-9-1-3-10(4-2-9)18-15(24)19-11(6-13(19)21)5-12(20)17-8-14(22)23;3-2(4,5)1(6)7/h1-4,11H,5-8,16H2,(H,17,20)(H,18,24)(H,22,23);(H,6,7)

Standard InChI Key:  CYHNOINHCQYSDZ-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: 334.33

Molecular Weight (Monoisotopic): 334.1277

AlogP: -0.13

#Rotatable Bonds: 6

Polar Surface Area: 141.83

Molecular Species: ZWITTERION

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.09

CX Basic pKa: 9.25

CX LogP: -3.44

CX LogD: -3.44

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.53

Np Likeness Score: -0.72

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