ID: ALA462072

Max Phase: Preclinical

Molecular Formula: C16H17Cl2NO3

Molecular Weight: 342.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C1C(=O)C=C(Nc2ccc(Cl)cc2Cl)CC1C

Standard InChI:  InChI=1S/C16H17Cl2NO3/c1-3-22-16(21)15-9(2)6-11(8-14(15)20)19-13-5-4-10(17)7-12(13)18/h4-5,7-9,15,19H,3,6H2,1-2H3

Standard InChI Key:  RTGOOGMDTMZQQC-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 342.22

Molecular Weight (Monoisotopic): 341.0585

AlogP: 4.08

#Rotatable Bonds: 4

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.74

CX Basic pKa:

CX LogP: 3.83

CX LogD: 3.83

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.66

Np Likeness Score: -0.78

References

1. Jackson PL, Scott KR, Southerland WM, Fang YY..  (2009)  Enaminones 8: CoMFA and CoMSIA studies on some anticonvulsant enaminones.,  17  (1): [PMID:19059784] [10.1016/j.bmc.2008.11.014]

2. Edafiogho IO, Qaddoumi MG, Ananthalakshmi KV, Phillips OA, Kombian SB..  (2014)  Synthesis, neuronal activity and mechanisms of action of halogenated enaminones.,  76  [PMID:24565570] [10.1016/j.ejmech.2014.02.002]

Source

Source(1):

• Scientific Literature