N-(6-(5-(diethylcarbamoyl)thiophen-2-yl)-1,4,4-trimethyl-3,4-dihydro-1H-selenochromeno[3,2-g]quinolin-9(2H)-ylidene)-N-methylmethanaminium chloride

ID: ALA3342107

Chembl Id: CHEMBL3342107

PubChem CID: 118716250

Max Phase: Preclinical

Molecular Formula: C30H36ClN3OSSe

Molecular Weight: 565.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)C(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3[se]c3cc4c(cc23)C(C)(C)CCN4C)s1.[Cl-]

Standard InChI:  InChI=1S/C30H36N3OSSe.ClH/c1-8-33(9-2)29(34)25-13-12-24(35-25)28-20-11-10-19(31(5)6)16-26(20)36-27-18-23-22(17-21(27)28)30(3,4)14-15-32(23)7;/h10-13,16-18H,8-9,14-15H2,1-7H3;1H/q+1;/p-1

Standard InChI Key:  BQDUHMKJWOZTAD-UHFFFAOYSA-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: 565.67

Molecular Weight (Monoisotopic): 566.1739

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Hill JE, Linder MK, Davies KS, Sawada GA, Morgan J, Ohulchanskyy TY, Detty MR..  (2014)  Selenorhodamine photosensitizers for photodynamic therapy of P-glycoprotein-expressing cancer cells.,  57  (20): [PMID:25250825] [10.1021/jm501259v]

Source

Source(1):

• Scientific Literature