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

ID: ALA5286126

Max Phase: Preclinical

Molecular Formula: C26H23F2N3

Molecular Weight: 415.49

Names and Identifiers

Canonical SMILES:  NC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4ccccc4)cc23)CC1

Standard InChI:  InChI=1S/C26H23F2N3/c27-20-12-19(13-21(28)15-20)24-16-30-25-7-6-18(17-4-2-1-3-5-17)14-23(25)26(24)31-10-8-22(29)9-11-31/h1-7,12-16,22H,8-11,29H2

Standard InChI Key:  NIMMXUAPTUQCNC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA5286126

   ---

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: 415.49

Molecular Weight (Monoisotopic): 415.1860

AlogP: 5.77

#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: 5.03

CX LogD: 2.16

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.46

Np Likeness Score: -0.83

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