ID: ALA4782288

Max Phase: Preclinical

Molecular Formula: C18H21F3N4O7

Molecular Weight: 348.36

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C16H20N4O5.C2HF3O2/c17-11-3-1-10(2-4-11)9-19-16(25)20-12(8-14(20)22)7-13(21)18-6-5-15(23)24;3-2(4,5)1(6)7/h1-4,12H,5-9,17H2,(H,18,21)(H,19,25)(H,23,24);(H,6,7)

Standard InChI Key:  MDBAPBRRSTWBIZ-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

Properties

Molecular Weight: 348.36

Molecular Weight (Monoisotopic): 348.1434

AlogP: 0.06

#Rotatable Bonds: 7

Polar Surface Area: 141.83

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.69

CX Basic pKa: 4.34

CX LogP: -1.91

CX LogD: -4.40

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.41

Np Likeness Score: -0.68

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