2-(4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl)phenol

ID: ALA5279790

Chembl Id: CHEMBL5279790

Max Phase: Preclinical

Molecular Formula: C26H23F2N3O

Molecular Weight: 431.49

Names and Identifiers

Canonical SMILES:  NC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4ccccc4O)cc23)CC1

Standard InChI:  InChI=1S/C26H23F2N3O/c27-18-11-17(12-19(28)14-18)23-15-30-24-6-5-16(21-3-1-2-4-25(21)32)13-22(24)26(23)31-9-7-20(29)8-10-31/h1-6,11-15,20,32H,7-10,29H2

Standard InChI Key:  ISEVDBBZOFRQNF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5279790

   ---

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: 431.49

Molecular Weight (Monoisotopic): 431.1809

AlogP: 5.48

#Rotatable Bonds: 3

Polar Surface Area: 62.38

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.53

CX Basic pKa: 10.19

CX LogP: 4.03

CX LogD: 1.95

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: -0.55

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