ID: ALA610228

Max Phase: Preclinical

Molecular Formula: C17H23N5O

Molecular Weight: 313.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1cc2oc(N3CCN4CCC3CC4)nc2nc1N1CCCC1

Standard InChI:  InChI=1S/C17H23N5O/c1-2-8-21(7-1)15-4-3-14-16(18-15)19-17(23-14)22-12-11-20-9-5-13(22)6-10-20/h3-4,13H,1-2,5-12H2

Standard InChI Key:  XMWUNJMXZHCYGZ-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: 313.41

Molecular Weight (Monoisotopic): 313.1903

AlogP: 2.11

#Rotatable Bonds: 2

Polar Surface Area: 48.64

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.29

CX LogP: 2.18

CX LogD: 1.25

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.85

Np Likeness Score: -1.20

References

1. O'Donnell CJ, Rogers BN, Bronk BS, Bryce DK, Coe JW, Cook KK, Duplantier AJ, Evrard E, Hajós M, Hoffmann WE, Hurst RS, Maklad N, Mather RJ, McLean S, Nedza FM, O'Neill BT, Peng L, Qian W, Rottas MM, Sands SB, Schmidt AW, Shrikhande AV, Spracklin DK, Wong DF, Zhang A, Zhang L..  (2010)  Discovery of 4-(5-methyloxazolo[4,5-b]pyridin-2-yl)-1,4-diazabicyclo[3.2.2]nonane (CP-810,123), a novel alpha 7 nicotinic acetylcholine receptor agonist for the treatment of cognitive disorders in schizophrenia: synthesis, SAR development, and in vivo efficacy in cognition models.,  53  (3): [PMID:20043678] [10.1021/jm9015075]

Source

Source(1):

• Scientific Literature