ID: ALA3735824

Max Phase: Preclinical

Molecular Formula: C17H11ClINO3

Molecular Weight: 403.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.Oc1ccc2oc(-c3cc(I)c(O)c4ncccc34)cc2c1

Standard InChI:  InChI=1S/C17H10INO3.ClH/c18-13-8-12(11-2-1-5-19-16(11)17(13)21)15-7-9-6-10(20)3-4-14(9)22-15;/h1-8,20-21H;1H

Standard InChI Key:  CRLYYEDZORVTOO-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: 403.18

Molecular Weight (Monoisotopic): 402.9705

AlogP: 4.66

#Rotatable Bonds: 1

Polar Surface Area: 66.49

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.34

CX Basic pKa: 3.77

CX LogP: 4.18

CX LogD: 3.84

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.45

Np Likeness Score: 0.18

References

1. Wang Z, Wang Y, Wang B, Li W, Huang L, Li X..  (2015)  Design, Synthesis, and Evaluation of Orally Available Clioquinol-Moracin M Hybrids as Multitarget-Directed Ligands for Cognitive Improvement in a Rat Model of Neurodegeneration in Alzheimer's Disease.,  58  (21): [PMID:26473791] [10.1021/acs.jmedchem.5b01222]

Source

Source(1):

• Scientific Literature