ID: ALA5176356

Max Phase: Preclinical

Molecular Formula: C54H67N5O8S2

Molecular Weight: 978.29

Representations

Canonical SMILES:  CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCc4ccc5c(c4)C(C)(C)OC5(CCCNC)c4ccccc4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1

Standard InChI:  InChI=1S/C54H67N5O8S2/c1-8-58(9-2)40-23-26-43-48(34-40)66-49-35-41(59(10-3)11-4)24-27-44(49)52(43)45-28-25-42(36-50(45)69(63,64)65)68(61,62)57-32-17-13-16-21-51(60)56-37-38-22-29-46-47(33-38)53(5,6)67-54(46,30-18-31-55-7)39-19-14-12-15-20-39/h12,14-15,19-20,22-29,33-36,55,57H,8-11,13,16-18,21,30-32,37H2,1-7H3,(H-,56,60,63,64,65)

Standard InChI Key:  FVGKVLVGEBIVEV-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 978.29

Molecular Weight (Monoisotopic): 977.4431

AlogP: 8.43

#Rotatable Bonds: 22

Polar Surface Area: 173.12

Molecular Species: ZWITTERION

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -2.40

CX Basic pKa: 10.64

CX LogP: 3.02

CX LogD: 3.20

Aromatic Rings: 4

Heavy Atoms: 69

QED Weighted: 0.03

Np Likeness Score: -0.33

References

1. Camacho-Hernandez GA, Casiraghi A, Rudin D, Luethi D, Ku TC, Guthrie DA, Straniero V, Valoti E, Schütz GJ, Sitte HH, Newman AH..  (2021)  Illuminating the norepinephrine transporter: fluorescent probes based on nisoxetine and talopram.,  12  (7.0): [PMID:34355183] [10.1039/D1MD00072A]

Source

Source(1):

• Scientific Literature