ID: ALA2269865

Max Phase: Preclinical

Molecular Formula: C22H25NO4

Molecular Weight: 367.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C(=O)C(C)c1cccc(Oc2ccccc2)c1)C(=O)N1CC[C@H](O)C1

Standard InChI:  InChI=1S/C22H25NO4/c1-15(21(25)16(2)22(26)23-12-11-18(24)14-23)17-7-6-10-20(13-17)27-19-8-4-3-5-9-19/h3-10,13,15-16,18,24H,11-12,14H2,1-2H3/t15?,16?,18-/m0/s1

Standard InChI Key:  OIMXBOSCSZXRHQ-HTWSVDAQSA-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: 367.45

Molecular Weight (Monoisotopic): 367.1784

AlogP: 3.38

#Rotatable Bonds: 6

Polar Surface Area: 66.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.35

CX Basic pKa:

CX LogP: 3.32

CX LogD: 3.32

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.80

Np Likeness Score: -0.46

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