ID: ALA5188712

Max Phase: Preclinical

Molecular Formula: C51H63N5O9S2

Molecular Weight: 954.23

Representations

Canonical SMILES:  CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCc4cccc(C(CCNC)Oc5ccccc5OC)c4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1

Standard InChI:  InChI=1S/C51H63N5O9S2/c1-7-55(8-2)38-22-25-41-47(32-38)65-48-33-39(56(9-3)10-4)23-26-42(48)51(41)43-27-24-40(34-49(43)67(60,61)62)66(58,59)54-29-15-11-12-21-50(57)53-35-36-17-16-18-37(31-36)44(28-30-52-5)64-46-20-14-13-19-45(46)63-6/h13-14,16-20,22-27,31-34,44,52,54H,7-12,15,21,28-30,35H2,1-6H3,(H-,53,57,60,61,62)

Standard InChI Key:  FBWUWTQZQBGCDE-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: 954.23

Molecular Weight (Monoisotopic): 953.4067

AlogP: 7.66

#Rotatable Bonds: 24

Polar Surface Area: 182.35

Molecular Species: ZWITTERION

HBA: 11

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -2.40

CX Basic pKa: 9.57

CX LogP: 2.48

CX LogD: 2.80

Aromatic Rings: 4

Heavy Atoms: 67

QED Weighted: 0.02

Np Likeness Score: -0.45

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