ID: ALA1916226

Max Phase: Preclinical

Molecular Formula: C20H29N3O3

Molecular Weight: 359.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccccc3)C2)CC1

Standard InChI:  InChI=1S/C20H29N3O3/c1-2-26-20(25)22-13-10-18(11-14-22)23-12-6-9-17(15-23)21-19(24)16-7-4-3-5-8-16/h3-5,7-8,17-18H,2,6,9-15H2,1H3,(H,21,24)/t17-/m1/s1

Standard InChI Key:  QSCSYOXKKXOUTB-QGZVFWFLSA-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: 359.47

Molecular Weight (Monoisotopic): 359.2209

AlogP: 2.50

#Rotatable Bonds: 4

Polar Surface Area: 61.88

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.26

CX LogP: 1.76

CX LogD: 0.84

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.90

Np Likeness Score: -1.41

References

1. Lebois EP, Digby GJ, Sheffler DJ, Melancon BJ, Tarr JC, Cho HP, Miller NR, Morrison R, Bridges TM, Xiang Z, Daniels JS, Wood MR, Conn PJ, Lindsley CW..  (2011)  Development of a highly selective, orally bioavailable and CNS penetrant M1 agonist derived from the MLPCN probe ML071.,  21  (21): [PMID:21930376] [10.1016/j.bmcl.2011.08.084]

2. Sheffler DJ, Sevel C, Le U, Lovell KM, Tarr JC, Carrington SJ, Cho HP, Digby GJ, Niswender CM, Conn PJ, Hopkins CR, Wood MR, Lindsley CW..  (2013)  Further exploration of M₁ allosteric agonists: subtle structural changes abolish M₁ allosteric agonism and result in pan-mAChR orthosteric antagonism.,  23  (1): [PMID:23200253] [10.1016/j.bmcl.2012.10.132]

Source

Source(1):

• Scientific Literature