(S)-6-(2-chloro-5-fluorophenyl)-N-((6-(cyclohexylmethyl)-6-azaspiro[2.5]octan-1-yl)methyl)pyridazin-3-amine

ID: ALA5178468

Chembl Id: CHEMBL5178468

PubChem CID: 137408797

Max Phase: Preclinical

Molecular Formula: C25H32ClFN4

Molecular Weight: 443.01

Names and Identifiers

Canonical SMILES:  Fc1ccc(Cl)c(-c2ccc(NC[C@H]3CC34CCN(CC3CCCCC3)CC4)nn2)c1

Standard InChI:  InChI=1S/C25H32ClFN4/c26-22-7-6-20(27)14-21(22)23-8-9-24(30-29-23)28-16-19-15-25(19)10-12-31(13-11-25)17-18-4-2-1-3-5-18/h6-9,14,18-19H,1-5,10-13,15-17H2,(H,28,30)/t19-/m1/s1

Standard InChI Key:  UVCHETWFSHFZKO-LJQANCHMSA-N

Alternative Forms

1. Parent:

   

   ALA5178468

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 443.01

Molecular Weight (Monoisotopic): 442.2300

AlogP: 6.03

#Rotatable Bonds: 6

Polar Surface Area: 41.05

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.54

CX LogP: 5.35

CX LogD: 3.22

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.59

Np Likeness Score: -1.21

References

1. Bender AM, Carter TR, Spock M, Rodriguez AL, Dickerson JW, Rook JM, Chang S, Qi A, Presley CC, Engers DW, Harp JM, Bridges TM, Niswender CM, Conn PJ, Lindsley CW..  (2022)  Synthesis and characterization of chiral 6-azaspiro[2.5]octanes as potent and selective antagonists of the M₄ muscarinic acetylcholine receptor.,  56  [PMID:34838649] [10.1016/j.bmcl.2021.128479]

Source

Source(1):

• Scientific Literature