(S)-(4-fluorophenyl)(7-methyl-3-(quinolin-2-yl)-4,5-dihydroisoxazolo[3,4-c]pyridin-6(7H)-yl)methanone

ID: ALA4516772

PubChem CID: 155540643

Max Phase: Preclinical

Molecular Formula: C23H18FN3O2

Molecular Weight: 387.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1c2noc(-c3ccc4ccccc4n3)c2CCN1C(=O)c1ccc(F)cc1

Standard InChI:  InChI=1S/C23H18FN3O2/c1-14-21-18(12-13-27(14)23(28)16-6-9-17(24)10-7-16)22(29-26-21)20-11-8-15-4-2-3-5-19(15)25-20/h2-11,14H,12-13H2,1H3/t14-/m0/s1

Standard InChI Key:  YZMKIGLDJXEFEW-AWEZNQCLSA-N

Molfile:  

 
     RDKit          2D

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    3.4965  -10.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949  -10.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380   -9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4427   -9.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 24  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4516772

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 387.41

Molecular Weight (Monoisotopic): 387.1383

AlogP: 4.79

#Rotatable Bonds: 2

Polar Surface Area: 59.23

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.93

CX LogP: 4.30

CX LogD: 4.30

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: -1.20

References

1. Yamamoto K, Inuki S, Ohno H, Oishi S..  (2019)  Scaffold hopping of fused piperidine-type NK3 receptor antagonists to reduce environmental impact.,  27  (10): [PMID:30975505] [10.1016/j.bmc.2019.03.059]

Source

Source(1):

• Scientific Literature