3-(4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl)benzamide

ID: ALA5279239

Chembl Id: CHEMBL5279239

Max Phase: Preclinical

Molecular Formula: C27H24F2N4O

Molecular Weight: 458.51

Names and Identifiers

Canonical SMILES:  NC(=O)c1cccc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1

Standard InChI:  InChI=1S/C27H24F2N4O/c28-20-11-19(12-21(29)14-20)24-15-32-25-5-4-17(16-2-1-3-18(10-16)27(31)34)13-23(25)26(24)33-8-6-22(30)7-9-33/h1-5,10-15,22H,6-9,30H2,(H2,31,34)

Standard InChI Key:  RLVOAFVRHDAICG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5279239

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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: 458.51

Molecular Weight (Monoisotopic): 458.1918

AlogP: 4.87

#Rotatable Bonds: 4

Polar Surface Area: 85.24

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.03

CX LogP: 3.88

CX LogD: 1.02

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -0.96

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