ID: ALA1631118

Max Phase: Preclinical

Molecular Formula: C21H28N2O2

Molecular Weight: 340.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc2c(c1)c1c(n2CC(O)CN2CCCCC2)C(=O)CCC1

Standard InChI:  InChI=1S/C21H28N2O2/c1-15-8-9-19-18(12-15)17-6-5-7-20(25)21(17)23(19)14-16(24)13-22-10-3-2-4-11-22/h8-9,12,16,24H,2-7,10-11,13-14H2,1H3

Standard InChI Key:  UNJIHQZEAXZTTC-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: 340.47

Molecular Weight (Monoisotopic): 340.2151

AlogP: 3.32

#Rotatable Bonds: 4

Polar Surface Area: 45.47

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.67

CX LogP: 3.28

CX LogD: 1.98

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.93

Np Likeness Score: -0.84

References

1. Hosokawa-Muto J, Kamatari YO, Nakamura HK, Kuwata K..  (2009)  Variety of antiprion compounds discovered through an in silico screen based on cellular-form prion protein structure: Correlation between antiprion activity and binding affinity.,  53  (2): [PMID:19015328] [10.1128/aac.01112-08]

2. Kimura T, Hosokawa-Muto J, Asami K, Murai T, Kuwata K..  (2011)  Synthesis of 9-substituted 2,3,4,9-tetrahydro-1H-carbazole derivatives and evaluation of their anti-prion activity in TSE-infected cells.,  46  (11): [PMID:21906853] [10.1016/j.ejmech.2011.08.039]

Source

Source(1):

• Scientific Literature