ID: ALA596112

Max Phase: Preclinical

Molecular Formula: C12H11IN2

Molecular Weight: 182.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1ccc2nc3ccccc3c-2c1.I

Standard InChI:  InChI=1S/C12H10N2.HI/c1-14-7-6-12-10(8-14)9-4-2-3-5-11(9)13-12;/h2-8H,1H3;1H

Standard InChI Key:  RFHYRRSTSZAGPX-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: 182.23

Molecular Weight (Monoisotopic): 182.0844

AlogP: 2.68

#Rotatable Bonds: 0

Polar Surface Area: 17.82

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.77

CX LogP: 2.81

CX LogD: 2.81

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.52

Np Likeness Score: -1.16

References

1. Van Baelen G, Hostyn S, Dhooghe L, Tapolcsányi P, Mátyus P, Lemière G, Dommisse R, Kaiser M, Brun R, Cos P, Maes L, Hajós G, Riedl Z, Nagy I, Maes BU, Pieters L..  (2009)  Structure-activity relationship of antiparasitic and cytotoxic indoloquinoline alkaloids, and their tricyclic and bicyclic analogues.,  17  (20): [PMID:19781948] [10.1016/j.bmc.2009.08.057]

2. Schwarthoff S, Tischer N, Sager H, Schätz B, Rohrbach MM, Raztsou I, Robaa D, Gaube F, Arndt HD, Winckler T..  (2021)  Evaluation of γ-carboline-phenothiazine conjugates as simultaneous NMDA receptor blockers and cholinesterase inhibitors.,  46  [PMID:34391122] [10.1016/j.bmc.2021.116355]

Source

Source(1):

• Scientific Literature