ID: ALA3126112

Max Phase: Preclinical

Molecular Formula: C16H21ClN2O4

Molecular Weight: 340.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCC(COC(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1

Standard InChI:  InChI=1S/C16H21ClN2O4/c1-19-4-2-10(3-5-19)9-23-16(20)11-8-12(17)13(18)15-14(11)21-6-7-22-15/h8,10H,2-7,9,18H2,1H3

Standard InChI Key:  FWDOTRBSNDBFMN-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: 340.81

Molecular Weight (Monoisotopic): 340.1190

AlogP: 2.19

#Rotatable Bonds: 3

Polar Surface Area: 74.02

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.27

CX LogP: 1.75

CX LogD: -0.11

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.67

Np Likeness Score: -0.71

References

1. Caillé F, Morley TJ, Tavares AA, Papin C, Twardy NM, Alagille D, Lee HS, Baldwin RM, Seibyl JP, Barret O, Tamagnan GD..  (2013)  Synthesis and biological evaluation of positron emission tomography radiotracers targeting serotonin 4 receptors in brain: [18F]MNI-698 and [18F]MNI-699.,  23  (23): [PMID:24157369] [10.1016/j.bmcl.2013.09.097]

Source

Source(1):

• Scientific Literature