ID: ALA3589734

Max Phase: Preclinical

Molecular Formula: C29H31FN2O2

Molecular Weight: 458.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1cccc2c1C[C@@H](N1CCC(Cc3ccccc3)CC1)[C@H](O)C2)c1ccc(F)cc1

Standard InChI:  InChI=1S/C29H31FN2O2/c30-24-11-9-22(10-12-24)29(34)31-26-8-4-7-23-18-28(33)27(19-25(23)26)32-15-13-21(14-16-32)17-20-5-2-1-3-6-20/h1-12,21,27-28,33H,13-19H2,(H,31,34)/t27-,28-/m1/s1

Standard InChI Key:  SXTDPZPDZBHFKH-VSGBNLITSA-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: 458.58

Molecular Weight (Monoisotopic): 458.2370

AlogP: 4.86

#Rotatable Bonds: 5

Polar Surface Area: 52.57

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.14

CX LogP: 5.62

CX LogD: 3.88

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.57

Np Likeness Score: -0.43

References

1. Barthel C, Sorger D, Deuther-Conrad W, Scheunemann M, Schweiger S, Jäckel P, Roghani A, Steinbach J, Schüürmann G, Sabri O, Brust P, Wenzel B..  (2015)  New systematically modified vesamicol analogs and their affinity and selectivity for the vesicular acetylcholine transporter - A critical examination of the lead structure.,  100  [PMID:26071858] [10.1016/j.ejmech.2015.05.033]

Source

Source(1):

• Scientific Literature