ID: ALA4777693

Max Phase: Preclinical

Molecular Formula: C14H14F3N3O6

Molecular Weight: 263.25

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ccc(CNC(=O)N2C(=O)C[C@H]2C(=O)O)cc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C12H13N3O4.C2HF3O2/c13-8-3-1-7(2-4-8)6-14-12(19)15-9(11(17)18)5-10(15)16;3-2(4,5)1(6)7/h1-4,9H,5-6,13H2,(H,14,19)(H,17,18);(H,6,7)/t9-;/m0./s1

Standard InChI Key:  PBDSUCKUKNOMFW-FVGYRXGTSA-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: 263.25

Molecular Weight (Monoisotopic): 263.0906

AlogP: 0.16

#Rotatable Bonds: 3

Polar Surface Area: 112.73

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.54

CX Basic pKa: 4.28

CX LogP: -1.26

CX LogD: -3.71

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.53

Np Likeness Score: -0.50

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