1-(3-(3,5-difluorophenyl)-6-(3-fluorophenyl)quinolin-4-yl)piperidin-4-amine

ID: ALA5286792

Max Phase: Preclinical

Molecular Formula: C26H22F3N3

Molecular Weight: 433.48

Names and Identifiers

Canonical SMILES:  NC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cccc(F)c4)cc23)CC1

Standard InChI:  InChI=1S/C26H22F3N3/c27-19-3-1-2-16(10-19)17-4-5-25-23(13-17)26(32-8-6-22(30)7-9-32)24(15-31-25)18-11-20(28)14-21(29)12-18/h1-5,10-15,22H,6-9,30H2

Standard InChI Key:  WTSLYGWSJGGKHF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 31 30  2  0
 30 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5286792

   ---

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: 433.48

Molecular Weight (Monoisotopic): 433.1766

AlogP: 5.91

#Rotatable Bonds: 3

Polar Surface Area: 42.15

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.03

CX LogP: 5.17

CX LogD: 2.31

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -0.89

References

1. Zhao J, Wang S, Markison S, Kim SH, Han S, Chen M, Kusnetzow AK, Rico-Bautista E, Johns M, Luo R, Struthers RS, Madan A, Zhu Y, Betz SF..  (2023)  Discovery of Paltusotine (CRN00808), a Potent, Selective, and Orally Bioavailable Non-peptide SST2 Agonist.,  14  (1.0): [PMID:36655128] [10.1021/acsmedchemlett.2c00431]

Source

Source(1):

• Scientific Literature