ID: ALA4590632

Max Phase: Preclinical

Molecular Formula: C18H11Cl2NO2

Molecular Weight: 344.20

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1NC(=O)C2C1C1(Cl)c3ccccc3C2(Cl)c2ccccc21

Standard InChI:  InChI=1S/C18H11Cl2NO2/c19-17-9-5-1-2-6-10(9)18(20,12-8-4-3-7-11(12)17)14-13(17)15(22)21-16(14)23/h1-8,13-14H,(H,21,22,23)

Standard InChI Key:  BKMAOYXRRTVIDE-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: 344.20

Molecular Weight (Monoisotopic): 343.0167

AlogP: 2.87

#Rotatable Bonds: 0

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.27

CX Basic pKa:

CX LogP: 2.88

CX LogD: 2.88

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.59

Np Likeness Score: 0.16

References

1. Bisi A, Arribas RL, Micucci M, Budriesi R, Feoli A, Castellano S, Belluti F, Gobbi S, de Los Rios C, Rampa A..  (2019)  Polycyclic maleimide-based derivatives as first dual modulators of neuronal calcium channels and GSK-3β for Alzheimer's disease treatment.,  163  [PMID:30530190] [10.1016/j.ejmech.2018.12.003]

Source

Source(1):

• Scientific Literature