SID92764810

ID: ALA1713464

Chembl Id: CHEMBL1713464

PubChem CID: 45281164

Max Phase: Preclinical

Molecular Formula: C25H32IN3O

Molecular Weight: 390.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(/C=C2/C[N+](C)(C)C/C(=C/c3ccc(N(C)C)cc3)C2=O)cc1.[I-]

Standard InChI:  InChI=1S/C25H32N3O.HI/c1-26(2)23-11-7-19(8-12-23)15-21-17-28(5,6)18-22(25(21)29)16-20-9-13-24(14-10-20)27(3)4;/h7-16H,17-18H2,1-6H3;1H/q+1;/p-1/b21-15-,22-16-;

Standard InChI Key:  JVOYGKMQZMEFBW-LBQDPBSMSA-M

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

Calculated Properties

Molecular Weight: 390.55

Molecular Weight (Monoisotopic): 390.2540

AlogP: 3.94

#Rotatable Bonds: 4

Polar Surface Area: 23.55

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.91

CX LogP: 0.34

CX LogD: 0.33

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.58

Np Likeness Score: -0.14

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays