ID: ALA216927

Max Phase: Preclinical

Molecular Formula: C19H29N5O6S2

Molecular Weight: 487.60

Molecule Type: Small molecule

Representations

Synonyms (1): CDD-0304
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1nsnc1OCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1

Standard InChI:  InChI=1S/C19H29N5O6S2/c1-24-5-3-4-15(14-24)16-17(21-31-20-16)29-12-10-27-8-6-26-7-9-28-11-13-30-19-18(25-2)22-32-23-19/h4H,3,5-14H2,1-2H3

Standard InChI Key:  KQHKTHFVDIBYJZ-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: 487.60

Molecular Weight (Monoisotopic): 487.1559

AlogP: 1.62

#Rotatable Bonds: 16

Polar Surface Area: 110.18

Molecular Species: NEUTRAL

HBA: 13

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.70

CX LogP: 2.47

CX LogD: 2.39

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.32

Np Likeness Score: -0.47

References

1. Tejada FR, Nagy PI, Xu M, Wu C, Katz T, Dorsey J, Rieman M, Lawlor E, Warrier M, Messer WS..  (2006)  Design and synthesis of novel derivatives of the muscarinic agonist tetra(ethylene glycol)(3-methoxy-1,2,5-thiadiazol-4-yl) [3-(1-methyl-1,2,5,6-tetrahydropyrid-3-yl)-1,2,5-thiadiazol-4-yl] ether (CDD-0304): effects of structural modifications on the binding and activity at muscarinic receptor subtypes and chimeras.,  49  (25): [PMID:17149881] [10.1021/jm0606995]

Source

Source(1):

• Scientific Literature