ID: ALA2315676

Max Phase: Preclinical

Molecular Formula: C27H34N4O

Molecular Weight: 430.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccccc1CN1CCC(N2CC3CC(n4c(=O)[nH]c5ccccc54)CC3C2)CC1

Standard InChI:  InChI=1S/C27H34N4O/c1-19-6-2-3-7-20(19)16-29-12-10-23(11-13-29)30-17-21-14-24(15-22(21)18-30)31-26-9-5-4-8-25(26)28-27(31)32/h2-9,21-24H,10-18H2,1H3,(H,28,32)

Standard InChI Key:  QRRQQYRPTIHQKL-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: 430.60

Molecular Weight (Monoisotopic): 430.2733

AlogP: 4.19

#Rotatable Bonds: 4

Polar Surface Area: 44.27

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.91

CX Basic pKa: 11.38

CX LogP: 3.75

CX LogD: 0.33

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.68

Np Likeness Score: -0.94

References

1. 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