ID: ALA4472444

Max Phase: Preclinical

Molecular Formula: C22H14N2O4

Molecular Weight: 370.36

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Cc1coc2ccc3ccccc3c12)Oc1ccc(-c2nnco2)cc1

Standard InChI:  InChI=1S/C22H14N2O4/c25-20(28-17-8-5-15(6-9-17)22-24-23-13-27-22)11-16-12-26-19-10-7-14-3-1-2-4-18(14)21(16)19/h1-10,12-13H,11H2

Standard InChI Key:  UPFIGKNEXDPWKJ-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: 370.36

Molecular Weight (Monoisotopic): 370.0954

AlogP: 4.78

#Rotatable Bonds: 4

Polar Surface Area: 78.36

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.57

CX LogD: 3.57

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.33

Np Likeness Score: -0.93

References

1. Tan J, Grouleff JJ, Jitkova Y, Diaz DB, Griffith EC, Shao W, Bogdanchikova AF, Poda G, Schimmer AD, Lee RE, Yudin AK..  (2019)  De Novo Design of Boron-Based Peptidomimetics as Potent Inhibitors of Human ClpP in the Presence of Human ClpX.,  62  (13): [PMID:31187989] [10.1021/acs.jmedchem.9b00878]

Source

Source(1):

• Scientific Literature