ID: ALA2407174

Max Phase: Preclinical

Molecular Formula: C23H34N4O3

Molecular Weight: 414.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)N1CCC(CN2CCC3(CC2)CC(=O)N(CC)c2ncccc23)CC1

Standard InChI:  InChI=1S/C23H34N4O3/c1-3-27-20(28)16-23(19-6-5-11-24-21(19)27)9-14-25(15-10-23)17-18-7-12-26(13-8-18)22(29)30-4-2/h5-6,11,18H,3-4,7-10,12-17H2,1-2H3

Standard InChI Key:  YECILIXPPXYQHK-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: 414.55

Molecular Weight (Monoisotopic): 414.2631

AlogP: 3.04

#Rotatable Bonds: 4

Polar Surface Area: 65.98

Molecular Species: BASE

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.23

CX LogP: 1.63

CX LogD: -0.19

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.76

Np Likeness Score: -1.11

References

1. Takai K, Inoue Y, Konishi Y, Suwa A, Uruno Y, Matsuda H, Nakako T, Sakai M, Nishikawa H, Hashimoto G, Enomoto T, Kitamura A, Uematsu Y, Kiyoshi A, Sumiyoshi T..  (2013)  Identification of N-substituted 8-azatetrahydroquinolone derivatives as selective and orally active M(1) and M(4) muscarinic acetylcholine receptors agonists.,  23  (16): [PMID:23816371] [10.1016/j.bmcl.2013.06.013]

2. Takai K, Inoue Y, Konishi Y, Suwa A, Uruno Y, Matsuda H, Nakako T, Sakai M, Nishikawa H, Hashimoto G, Enomoto T, Kitamura A, Uematsu Y, Kiyoshi A, Sumiyoshi T..  (2014)  Discovery of N-substituted 7-azaindoline derivatives as potent, orally available M1 and M4 muscarinic acetylcholine receptors selective agonists.,  24  (14): [PMID:24856064] [10.1016/j.bmcl.2014.04.085]

Source

Source(1):

• Scientific Literature