ID: ALA4590209

Max Phase: Preclinical

Molecular Formula: C28H27N2O5P

Molecular Weight: 502.51

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOP(=O)(OCC)C1(c2ccccc2)N=CC2C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)C21

Standard InChI:  InChI=1S/C28H27N2O5P/c1-3-34-36(33,35-4-2)28(22-13-9-6-10-14-22)25-24(19-29-28)26(31)30(27(25)32)23-17-15-21(16-18-23)20-11-7-5-8-12-20/h5-19,24-25H,3-4H2,1-2H3

Standard InChI Key:  JJVJOMSWQXGHMG-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: 502.51

Molecular Weight (Monoisotopic): 502.1658

AlogP: 5.66

#Rotatable Bonds: 8

Polar Surface Area: 85.27

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.30

CX Basic pKa: 1.07

CX LogP: 5.14

CX LogD: 5.13

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: -0.26

References

1. Abás S, Rodríguez-Arévalo S, Bagán A, Griñán-Ferré C, Vasilopoulou F, Brocos-Mosquera I, Muguruza C, Pérez B, Molins E, Luque FJ, Pérez-Lozano P, de Jonghe S, Daelemans D, Naesens L, Brea J, Loza MI, Hernández-Hernández E, García-Sevilla JA, García-Fuster MJ, Radan M, Djikic T, Nikolic K, Pallàs M, Callado LF, Escolano C..  (2020)  Bicyclic α-Iminophosphonates as High Affinity Imidazoline I2 Receptor Ligands for Alzheimer's Disease.,  63  (7): [PMID:32150414] [10.1021/acs.jmedchem.9b02080]

Source

Source(1):

• Scientific Literature