ID: ALA4551942

Max Phase: Preclinical

Molecular Formula: C27H25N2O5P

Molecular Weight: 488.48

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1cccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c1

Standard InChI:  InChI=1S/C27H25N2O5P/c28-23-14-10-13-22(19-23)26(29-27(30)32-20-21-11-4-1-5-12-21)35(31,33-24-15-6-2-7-16-24)34-25-17-8-3-9-18-25/h1-19,26H,20,28H2,(H,29,30)

Standard InChI Key:  GMEDJYBNXCKLGB-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: 488.48

Molecular Weight (Monoisotopic): 488.1501

AlogP: 6.54

#Rotatable Bonds: 9

Polar Surface Area: 99.88

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.96

CX Basic pKa: 3.94

CX LogP: 5.90

CX LogD: 5.90

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.20

Np Likeness Score: -0.30

References

1. Moreno-Cinos C, Sassetti E, Salado IG, Witt G, Benramdane S, Reinhardt L, Cruz CD, Joossens J, Van der Veken P, Brötz-Oesterhelt H, Tammela P, Winterhalter M, Gribbon P, Windshügel B, Augustyns K..  (2019)  α-Amino Diphenyl Phosphonates as Novel Inhibitors of Escherichia coli ClpP Protease.,  62  (2): [PMID:30571121] [10.1021/acs.jmedchem.8b01466]

Source

Source(1):

• Scientific Literature