ID: ALA493641

Max Phase: Preclinical

Molecular Formula: C27H30F6N3OPSe

Molecular Weight: 491.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1ccc2c(-c3ccc(N4CCOCC4)cc3)c3ccc(=[N+](C)C)cc-3[se]c2c1.F[P-](F)(F)(F)(F)F

Standard InChI:  InChI=1S/C27H30N3OSe.F6P/c1-28(2)21-9-11-23-25(17-21)32-26-18-22(29(3)4)10-12-24(26)27(23)19-5-7-20(8-6-19)30-13-15-31-16-14-30;1-7(2,3,4,5)6/h5-12,17-18H,13-16H2,1-4H3;/q+1;-1

Standard InChI Key:  DZSAYWOFRWVADY-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: 491.52

Molecular Weight (Monoisotopic): 492.1549

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. Gannon MK, Holt JJ, Bennett SM, Wetzel BR, Loo TW, Bartlett MC, Clarke DM, Sawada GA, Higgins JW, Tombline G, Raub TJ, Detty MR..  (2009)  Rhodamine inhibitors of P-glycoprotein: an amide/thioamide "switch" for ATPase activity.,  52  (10): [PMID:19402665] [10.1021/jm900253g]

Source

Source(1):

• Scientific Literature