ID: ALA5170876

Max Phase: Preclinical

Molecular Formula: C54H67N5O8S2

Molecular Weight: 978.29

Representations

Canonical SMILES:  CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCCNCCCC4(c5ccccc5)OC(C)(C)c5ccccc54)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1

Standard InChI:  InChI=1S/C54H67N5O8S2/c1-7-58(8-2)40-25-28-43-48(36-40)66-49-37-41(59(9-3)10-4)26-29-44(49)52(43)45-30-27-42(38-50(45)69(63,64)65)68(61,62)57-33-18-12-15-24-51(60)56-35-34-55-32-19-31-54(39-20-13-11-14-21-39)47-23-17-16-22-46(47)53(5,6)67-54/h11,13-14,16-17,20-23,25-30,36-38,55,57H,7-10,12,15,18-19,24,31-35H2,1-6H3,(H-,56,60,63,64,65)

Standard InChI Key:  RPQOVOZBHWXNBF-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: 8.30

#Rotatable Bonds: 23

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: 9.55

CX LogP: 3.51

CX LogD: 3.84

Aromatic Rings: 4

Heavy Atoms: 69

QED Weighted: 0.02

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