ID: ALA2269864

Max Phase: Preclinical

Molecular Formula: C22H23NO3

Molecular Weight: 349.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C(=O)C(C)c1cccc(Oc2ccccc2)c1)C(=O)N1C=CCC1

Standard InChI:  InChI=1S/C22H23NO3/c1-16(21(24)17(2)22(25)23-13-6-7-14-23)18-9-8-12-20(15-18)26-19-10-4-3-5-11-19/h3-6,8-13,15-17H,7,14H2,1-2H3

Standard InChI Key:  RYJCZASYVDPJHS-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: 349.43

Molecular Weight (Monoisotopic): 349.1678

AlogP: 4.53

#Rotatable Bonds: 6

Polar Surface Area: 46.61

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.74

CX Basic pKa:

CX LogP: 4.48

CX LogD: 4.48

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.72

Np Likeness Score: -0.13

References

1. Cantín A, López-Gresa MP, González MC, Moya P, Miranda MA, Primo J, Romero V, Peris E, Estornell E..  (2005)  Novel inhibitors of the mitochondrial respiratory chain: oximes and pyrrolines isolated from Penicillium brevicompactum and synthetic analogues.,  53  (21): [PMID:16218678] [10.1021/jf058075f]

2. Cantín A, López-Gresa MP, González MC, Moya P, Miranda MA, Primo J, Romero V, Peris E, Estornell E..  (2005)  Novel inhibitors of the mitochondrial respiratory chain: oximes and pyrrolines isolated from Penicillium brevicompactum and synthetic analogues.,  53  (21): [PMID:16218678] [10.1021/jf058075f]

Source

Source(1):

• Scientific Literature