ID: ALA245639

Max Phase: Preclinical

Molecular Formula: C16H18INO3S

Molecular Weight: 431.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1OC(c1ccc(I)s1)C1CNCCO1

Standard InChI:  InChI=1S/C16H18INO3S/c1-19-11-4-2-3-5-12(11)21-16(13-10-18-8-9-20-13)14-6-7-15(17)22-14/h2-7,13,16,18H,8-10H2,1H3

Standard InChI Key:  TUMPGFWCYJFORL-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: 431.30

Molecular Weight (Monoisotopic): 431.0052

AlogP: 3.47

#Rotatable Bonds: 5

Polar Surface Area: 39.72

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.80

CX LogP: 3.93

CX LogD: 3.38

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.74

Np Likeness Score: -0.22

References

1. Tamagnan GD, Brenner E, Alagille D, Staley JK, Haile C, Koren A, Early M, Baldwin RM, Tarazi FI, Baldessarini RJ, Jarkas N, Goodman MM, Seibyl JP..  (2007)  Development of SPECT imaging agents for the norepinephrine transporters: [123I]INER.,  17  (2): [PMID:17095215] [10.1016/j.bmcl.2006.10.018]

Source

Source(1):

• Scientific Literature