3-(4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl)-2-hydroxybenzonitrile

ID: ALA5286879

Chembl Id: CHEMBL5286879

Max Phase: Preclinical

Molecular Formula: C28H25FN4O

Molecular Weight: 452.53

Names and Identifiers

Canonical SMILES:  Cc1cc(F)cc(-c2cnc3ccc(-c4cccc(C#N)c4O)cc3c2N2CCC(N)CC2)c1

Standard InChI:  InChI=1S/C28H25FN4O/c1-17-11-20(13-21(29)12-17)25-16-32-26-6-5-18(23-4-2-3-19(15-30)28(23)34)14-24(26)27(25)33-9-7-22(31)8-10-33/h2-6,11-14,16,22,34H,7-10,31H2,1H3

Standard InChI Key:  UJWVFOZDAGJLCH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5286879

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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: 452.53

Molecular Weight (Monoisotopic): 452.2012

AlogP: 5.52

#Rotatable Bonds: 3

Polar Surface Area: 86.17

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.08

CX Basic pKa: 10.03

CX LogP: 4.03

CX LogD: 3.18

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.43

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