ID: ALA1204047

Max Phase: Preclinical

Molecular Formula: C27H35ClN2O2

Molecular Weight: 418.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.O=C(C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1)N1CCC(c2ccccc2)CC1

Standard InChI:  InChI=1S/C27H34N2O2.ClH/c30-26-19-24-9-5-4-8-23(24)18-25(26)28-14-12-22(13-15-28)27(31)29-16-10-21(11-17-29)20-6-2-1-3-7-20;/h1-9,21-22,25-26,30H,10-19H2;1H/t25-,26-;/m1./s1

Standard InChI Key:  IYISMCWATLCYSN-JUJAXGASSA-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: 418.58

Molecular Weight (Monoisotopic): 418.2620

AlogP: 3.63

#Rotatable Bonds: 3

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: 3.66

CX LogD: 1.89

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.83

Np Likeness Score: -0.32

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