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

ID: ALA4558106

PubChem CID: 145864511

Max Phase: Preclinical

Molecular Formula: C23H18FN3O2

Molecular Weight: 387.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1c2onc(-c3ccc4ccccc4n3)c2CCN1C(=O)c1ccc(F)cc1

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

Standard InChI Key:  KGFXBWZIVFHWJW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   17.3829   -9.3152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6777   -8.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0918   -8.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7983   -9.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0942   -8.0914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9170  -10.5513    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6777  -10.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3191   -9.7341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2326  -10.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0310  -11.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9741  -10.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5207   -9.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1789  -10.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4558106

   ---

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: ┄

CX LogP: 4.46

CX LogD: 4.46

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: -1.12

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