7-(3-{1-[(1-fluorocyclopentyl)methyl]-1H-pyrazol-4-yl}-6-methylpyridin-2-yl)-3-methoxycinnoline

ID: ALA5287400

Chembl Id: CHEMBL5287400

Max Phase: Preclinical

Molecular Formula: C24H24FN5O

Molecular Weight: 417.49

Names and Identifiers

Canonical SMILES:  COc1cc2ccc(-c3nc(C)ccc3-c3cnn(CC4(F)CCCC4)c3)cc2nn1

Standard InChI:  InChI=1S/C24H24FN5O/c1-16-5-8-20(19-13-26-30(14-19)15-24(25)9-3-4-10-24)23(27-16)18-7-6-17-12-22(31-2)29-28-21(17)11-18/h5-8,11-14H,3-4,9-10,15H2,1-2H3

Standard InChI Key:  HKRCUKAMVIATJX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5287400

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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: 417.49

Molecular Weight (Monoisotopic): 417.1965

AlogP: 5.15

#Rotatable Bonds: 5

Polar Surface Area: 65.72

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.63

CX LogP: 4.09

CX LogD: 4.09

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -1.03

References

1. Neef J, Palacios DS..  (2021)  Progress in mechanistically novel treatments for schizophrenia.,  12  (9.0): [PMID:34671731] [10.1039/D1MD00096A]

Source

Source(1):

• Scientific Literature