ID: ALA1774998

Max Phase: Preclinical

Molecular Formula: C27H29IN4O2

Molecular Weight: 568.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(CCN(C(=O)C23C4C5C2C2C3C4C52[123I])c2ccccn2)CC1

Standard InChI:  InChI=1S/C27H29IN4O2/c1-34-17-7-3-2-6-16(17)31-13-10-30(11-14-31)12-15-32(18-8-4-5-9-29-18)25(33)26-19-22-20(26)24-21(26)23(19)27(22,24)28/h2-9,19-24H,10-15H2,1H3/i28-4

Standard InChI Key:  YTOGOMGUCNEXIR-XNHRRBRJSA-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: 568.46

Molecular Weight (Monoisotopic): 568.1335

AlogP: 3.17

#Rotatable Bonds: 7

Polar Surface Area: 48.91

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.72

CX LogP: 2.89

CX LogD: 2.81

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -1.14

References

1. Al Hussainy R, Verbeek J, van der Born D, Braker AH, Leysen JE, Knol RJ, Booij J, Herscheid JK..  (2011)  Design, synthesis, radiolabeling, and in vitro and in vivo evaluation of bridgehead iodinated analogues of N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-N-(pyridin-2-yl)cyclohexanecarboxamide (WAY-100635) as potential SPECT ligands for the 5-HT1A receptor.,  54  (10): [PMID:21520940] [10.1021/jm1009956]

Source

Source(1):

• Scientific Literature