ID: ALA1204048

Max Phase: Preclinical

Molecular Formula: C28H37ClN2O2

Molecular Weight: 432.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.O=C(C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1)N1CCC(Cc2ccccc2)CC1

Standard InChI:  InChI=1S/C28H36N2O2.ClH/c31-27-20-25-9-5-4-8-24(25)19-26(27)29-16-12-23(13-17-29)28(32)30-14-10-22(11-15-30)18-21-6-2-1-3-7-21;/h1-9,22-23,26-27,31H,10-20H2;1H/t26-,27-;/m1./s1

Standard InChI Key:  BFDOSAOTCHANGM-CNZCJKERSA-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: 432.61

Molecular Weight (Monoisotopic): 432.2777

AlogP: 3.71

#Rotatable Bonds: 4

Polar Surface Area: 43.78

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.17

CX LogP: 4.10

CX LogD: 2.33

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.80

Np Likeness Score: -0.25

References

1. Efange SM, Khare AB, von Hohenberg K, Mach RH, Parsons SM, Tu Z..  (2010)  Synthesis and in vitro biological evaluation of carbonyl group-containing inhibitors of vesicular acetylcholine transporter.,  53  (7): [PMID:20218624] [10.1021/jm9017916]

Source

Source(1):

• Scientific Literature