ID: ALA3143933

Max Phase: Preclinical

Molecular Formula: C15H21Cl2IN4O

Molecular Weight: 398.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)CCNC(=O)c1cnc2cc([125I])ccc2n1.Cl.Cl

Standard InChI:  InChI=1S/C15H19IN4O.2ClH/c1-3-20(4-2)8-7-17-15(21)14-10-18-13-9-11(16)5-6-12(13)19-14;;/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,21);2*1H/i16-2;;

Standard InChI Key:  XEODMHQABAPGED-ICUAIOMPSA-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: 398.25

Molecular Weight (Monoisotopic): 398.0604

AlogP: 2.31

#Rotatable Bonds: 6

Polar Surface Area: 58.12

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.04

CX LogP: 2.42

CX LogD: 0.77

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.76

Np Likeness Score: -2.03

References

1. Chezal JM, Papon J, Labarre P, Lartigue C, Galmier MJ, Decombat C, Chavignon O, Maublant J, Teulade JC, Madelmont JC, Moins N..  (2008)  Evaluation of radiolabeled (hetero)aromatic analogues of N-(2-diethylaminoethyl)-4-iodobenzamide for imaging and targeted radionuclide therapy of melanoma.,  51  (11): [PMID:18481842] [10.1021/jm701424g]

2. Maisonial A, Kuhnast B, Papon J, Boisgard R, Bayle M, Vidal A, Auzeloux P, Rbah L, Bonnet-Duquennoy M, Miot-Noirault E, Galmier MJ, Borel M, Askienazy S, Dollé F, Tavitian B, Madelmont JC, Moins N, Chezal JM..  (2011)  Single photon emission computed tomography/positron emission tomography imaging and targeted radionuclide therapy of melanoma: new multimodal fluorinated and iodinated radiotracers.,  54  (8): [PMID:21417462] [10.1021/jm101574q]

Source

Source(1):

• Scientific Literature