ID: ALA1204049

Max Phase: Preclinical

Molecular Formula: C27H36ClN3O2

Molecular Weight: 433.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.O=C(C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1)N1CCN(Cc2ccccc2)CC1

Standard InChI:  InChI=1S/C27H35N3O2.ClH/c31-26-19-24-9-5-4-8-23(24)18-25(26)29-12-10-22(11-13-29)27(32)30-16-14-28(15-17-30)20-21-6-2-1-3-7-21;/h1-9,22,25-26,31H,10-20H2;1H/t25-,26-;/m1./s1

Standard InChI Key:  MPMJESVDNKXZAS-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: 433.60

Molecular Weight (Monoisotopic): 433.2729

AlogP: 2.57

#Rotatable Bonds: 4

Polar Surface Area: 47.02

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.17

CX LogP: 2.96

CX LogD: 1.06

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.81

Np Likeness Score: -0.60

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