ID: ALA11081

Max Phase: Preclinical

Molecular Formula: C11H18N2O

Molecular Weight: 194.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N(C)CC#CCN1CCCC1

Standard InChI:  InChI=1S/C11H18N2O/c1-11(14)12(2)7-3-4-8-13-9-5-6-10-13/h5-10H2,1-2H3

Standard InChI Key:  HWYHDWGGACRVEH-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: 194.28

Molecular Weight (Monoisotopic): 194.1419

AlogP: 0.56

#Rotatable Bonds: 2

Polar Surface Area: 23.55

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.18

CX LogP: 0.32

CX LogD: -0.53

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.60

Np Likeness Score: -1.32

References

1. Bradbury BJ, Baumgold J, Paek R, Kammula U, Zimmet J, Jacobson KA..  (1991)  Muscarinic receptor binding and activation of second messengers by substituted N-methyl-N-[4-(1-azacycloalkyl)-2-butynyl]acetamides.,  34  (3): [PMID:1848294] [10.1021/jm00107a029]

2. Moon MW, Chidester CG, Heier RF, Morris JK, Collins RJ, Russell RR, Francis JW, Sage GP, Sethy VH..  (1991)  Cholinergic activity of acetylenic imidazoles and related compounds.,  34  (8): [PMID:1875333] [10.1021/jm00112a002]

3. Nilsson BM, Ringdahl B, Hacksell U..  (1988)  Derivatives of the muscarinic agent N-methyl-N-(1-methyl-4-pyrrolidino-2-butynyl)acetamide.,  31  (3): [PMID:3346873] [10.1021/jm00398a015]

4. Bradbury BJ, Baumgold J, Jacobson KA..  (1990)  Functionalized congener approach for the design of novel muscarinic agents. Synthesis and pharmacological evaluation of N-methyl-N-[4-(1-pyrrolidinyl)-2-butynyl] amides.,  33  (2): [PMID:2153827] [10.1021/jm00164a044]

5. Sanders KB, Thomas AJ, Pavia MR, Davis RE, Coughenour LL, Myers SL, Fisher S, Moos WH.  (1992)  Cholinergic agents: aldehyde, ketone, and oxime analogues of the muscarinic agonist UH5,  2  (8): [10.1016/S0960-894X(00)80535-1]

Source

Source(1):

• Scientific Literature