ID: ALA254242

Max Phase: Preclinical

Molecular Formula: C16H19IN2OS

Molecular Weight: 414.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN([11CH3])Cc1cc(I)ccc1Sc1ccc(CO)cc1N

Standard InChI:  InChI=1S/C16H19IN2OS/c1-19(2)9-12-8-13(17)4-6-15(12)21-16-5-3-11(10-20)7-14(16)18/h3-8,20H,9-10,18H2,1-2H3/i1-1

Standard InChI Key:  ZUJSUIUCXPKMMG-BJUDXGSMSA-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: 414.31

Molecular Weight (Monoisotopic): 414.0263

AlogP: 3.58

#Rotatable Bonds: 5

Polar Surface Area: 49.49

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.97

CX LogP: 3.44

CX LogD: 2.77

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.58

Np Likeness Score: -0.85

References

1. Jarkas N, Voll RJ, Williams L, Votaw JR, Owens M, Goodman MM..  (2008)  Synthesis and in vivo evaluation of halogenated N,N-dimethyl-2-(2'-amino-4'-hydroxymethylphenylthio)benzylamine derivatives as PET serotonin transporter ligands.,  51  (2): [PMID:18085744] [10.1021/jm0707929]

Source

Source(1):

• Scientific Literature