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

ID: ALA5283444

Chembl Id: CHEMBL5283444

Max Phase: Preclinical

Molecular Formula: C26H23F2N3O

Molecular Weight: 431.49

Names and Identifiers

Canonical SMILES:  NC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cccc(O)c4)cc23)CC1

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

Standard InChI Key:  ZTBPVQXPLLMZGW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5283444

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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: 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: 9.62

CX Basic pKa: 10.24

CX LogP: 4.09

CX LogD: 1.91

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: -0.57

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