3-(1-Ethyl-1H-imidazol-5-yl)-4-fluoro-5-iodo-1H-indole hydrochloride

ID: ALA4462270

Chembl Id: CHEMBL4462270

PubChem CID: 155529224

Max Phase: Preclinical

Molecular Formula: C13H12ClFIN3

Molecular Weight: 355.15

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1cncc1-c1c[nH]c2ccc(I)c(F)c12.Cl

Standard InChI:  InChI=1S/C13H11FIN3.ClH/c1-2-18-7-16-6-11(18)8-5-17-10-4-3-9(15)13(14)12(8)10;/h3-7,17H,2H2,1H3;1H

Standard InChI Key:  XTPQAVXXQMLMAM-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 355.15

Molecular Weight (Monoisotopic): 354.9982

AlogP: 3.80

#Rotatable Bonds: 2

Polar Surface Area: 33.61

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.96

CX LogP: 3.17

CX LogD: 3.16

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.70

Np Likeness Score: -0.95

References

1. Hogendorf AS, Hogendorf A, Popiołek-Barczyk K, Ciechanowska A, Mika J, Satała G, Walczak M, Latacz G, Handzlik J, Kieć-Kononowicz K, Ponimaskin E, Schade S, Zeug A, Bijata M, Kubicki M, Kurczab R, Lenda T, Staroń J, Bugno R, Duszyńska B, Pilarski B, Bojarski AJ..  (2019)  Fluorinated indole-imidazole conjugates: Selective orally bioavailable 5-HT7 receptor low-basicity agonists, potential neuropathic painkillers.,  170  [PMID:30904783] [10.1016/j.ejmech.2019.03.017]

Source

Source(1):

• Scientific Literature