ID: ALA3085015

Max Phase: Preclinical

Molecular Formula: C18H24ClN3O2

Molecular Weight: 349.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(N)c(Cl)cc1C(=O)NCC1C2CC3CC1CN(C3)C2

Standard InChI:  InChI=1S/C18H24ClN3O2/c1-24-17-5-16(20)15(19)4-13(17)18(23)21-6-14-11-2-10-3-12(14)9-22(7-10)8-11/h4-5,10-12,14H,2-3,6-9,20H2,1H3,(H,21,23)

Standard InChI Key:  NXFATKJPSQMNCO-UHFFFAOYSA-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: 349.86

Molecular Weight (Monoisotopic): 349.1557

AlogP: 2.25

#Rotatable Bonds: 4

Polar Surface Area: 67.59

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.32

CX LogP: 1.31

CX LogD: -0.60

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.82

Np Likeness Score: -0.23

References

1. Becker DP, Flynn DL, Shone RL, Gullikson G..  (2004)  Azaadamantane benzamide 5-HT4 agonists: gastrointestinal prokinetic SC-54750.,  14  (22): [PMID:15482914] [10.1016/j.bmcl.2004.09.005]

2. Becker DP, Flynn DL, Shone RL, Gullikson G..  (2004)  Azaadamantane benzamide 5-HT4 agonists: gastrointestinal prokinetic SC-54750.,  14  (22): [PMID:15482914] [10.1016/j.bmcl.2004.09.005]

Source

Source(1):

• Scientific Literature