ID: ALA13288

Max Phase: Preclinical

Molecular Formula: C24H24N2O2S

Molecular Weight: 404.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(C(=O)c2csc3ccccc23)c2ccccc2n1CCN1CCOCC1

Standard InChI:  InChI=1S/C24H24N2O2S/c1-17-23(24(27)20-16-29-22-9-5-3-6-18(20)22)19-7-2-4-8-21(19)26(17)11-10-25-12-14-28-15-13-25/h2-9,16H,10-15H2,1H3

Standard InChI Key:  JAJHMPAEGHEZIQ-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: 404.54

Molecular Weight (Monoisotopic): 404.1558

AlogP: 4.73

#Rotatable Bonds: 5

Polar Surface Area: 34.47

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.46

CX LogP: 4.63

CX LogD: 4.58

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.45

Np Likeness Score: -1.42

References

1. Bell MR, D'Ambra TE, Kumar V, Eissenstat MA, Herrmann JL, Wetzel JR, Rosi D, Philion RE, Daum SJ, Hlasta DJ..  (1991)  Antinociceptive (aminoalkyl)indoles.,  34  (3): [PMID:1900533] [10.1021/jm00107a034]

2. Shim JY, Collantes ER, Welsh WJ, Subramaniam B, Howlett AC, Eissenstat MA, Ward SJ..  (1998)  Three-dimensional quantitative structure-activity relationship study of the cannabimimetic (aminoalkyl)indoles using comparative molecular field analysis.,  41  (23): [PMID:9804691] [10.1021/jm980305c]

Source

Source(1):

• Scientific Literature