3-(4-(4-aminopiperidin-1-yl)-3-(2-fluorophenyl)quinolin-6-yl)-2-hydroxybenzonitrile

ID: ALA5275725

Chembl Id: CHEMBL5275725

Max Phase: Preclinical

Molecular Formula: C27H23FN4O

Molecular Weight: 438.51

Names and Identifiers

Canonical SMILES:  N#Cc1cccc(-c2ccc3ncc(-c4ccccc4F)c(N4CCC(N)CC4)c3c2)c1O

Standard InChI:  InChI=1S/C27H23FN4O/c28-24-7-2-1-5-21(24)23-16-31-25-9-8-17(20-6-3-4-18(15-29)27(20)33)14-22(25)26(23)32-12-10-19(30)11-13-32/h1-9,14,16,19,33H,10-13,30H2

Standard InChI Key:  SXAZBEJNROWUBQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275725

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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: 438.51

Molecular Weight (Monoisotopic): 438.1856

AlogP: 5.21

#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: 7.86

CX Basic pKa: 10.03

CX LogP: 3.54

CX LogD: 2.98

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.46

Np Likeness Score: -0.90

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