ID: ALA4070488

Max Phase: Preclinical

Molecular Formula: C27H24BrClFN3O

Molecular Weight: 540.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1ccc(Br)nc1)N1CC2(CCN(C/C=C/c3ccc(Cl)cc3)CC2)c2cc(F)ccc21

Standard InChI:  InChI=1S/C27H24BrClFN3O/c28-25-10-5-20(17-31-25)26(34)33-18-27(23-16-22(30)8-9-24(23)33)11-14-32(15-12-27)13-1-2-19-3-6-21(29)7-4-19/h1-10,16-17H,11-15,18H2/b2-1+

Standard InChI Key:  RDXPBCTWNYFBFI-OWOJBTEDSA-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: 540.86

Molecular Weight (Monoisotopic): 539.0775

AlogP: 6.34

#Rotatable Bonds: 4

Polar Surface Area: 36.44

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.29

CX LogP: 5.79

CX LogD: 4.85

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.36

Np Likeness Score: -1.21

References

1. Lindemann M, Deuther-Conrad W, Moldovan R, Sekhar KVGC, Brust P, Wenzel B..  (2017)  Do spiroindolines have the potential to replace vesamicol as lead compound for the development of radioligands targeting the vesicular acetylcholine transporter?,  25  (19): [PMID:28347632] [10.1016/j.bmc.2017.03.028]

Source

Source(1):

• Scientific Literature