ID: ALA255523

Max Phase: Preclinical

Molecular Formula: C20H30ClN3O

Molecular Weight: 363.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN1CCN(c2ccc(NC(=O)CCC3CCCC3)cc2Cl)CC1

Standard InChI:  InChI=1S/C20H30ClN3O/c1-2-23-11-13-24(14-12-23)19-9-8-17(15-18(19)21)22-20(25)10-7-16-5-3-4-6-16/h8-9,15-16H,2-7,10-14H2,1H3,(H,22,25)

Standard InChI Key:  IWSOFJPLHFSLJW-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: 363.93

Molecular Weight (Monoisotopic): 363.2077

AlogP: 4.39

#Rotatable Bonds: 6

Polar Surface Area: 35.58

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.13

CX LogP: 4.43

CX LogD: 4.24

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.81

Np Likeness Score: -1.78

References

1. Lewis LM, Sheffler D, Williams R, Bridges TM, Kennedy JP, Brogan JT, Mulder MJ, Williams L, Nalywajko NT, Niswender CM, Weaver CD, Conn PJ, Lindsley CW..  (2008)  Synthesis and SAR of selective muscarinic acetylcholine receptor subtype 1 (M1 mAChR) antagonists.,  18  (3): [PMID:18178088] [10.1016/j.bmcl.2007.12.051]

2. Miller NR, Daniels RN, Lee D, Conn PJ, Lindsley CW..  (2010)  Synthesis and SAR of N-(4-(4-alklylpiperazin-1-yl)phenyl)benzamides as muscarinic acetylcholine receptor subtype 1 (M1) anatgonists.,  20  (7): [PMID:20202841] [10.1016/j.bmcl.2010.02.041]

Source

Source(1):

• Scientific Literature