ID: ALA5278345

Max Phase: Preclinical

Molecular Formula: C27H25F2N3O

Molecular Weight: 445.51

Representations

Canonical SMILES:  COc1cccc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1

Standard InChI:  InChI=1S/C27H25F2N3O/c1-33-23-4-2-3-17(13-23)18-5-6-26-24(14-18)27(32-9-7-22(30)8-10-32)25(16-31-26)19-11-20(28)15-21(29)12-19/h2-6,11-16,22H,7-10,30H2,1H3

Standard InChI Key:  PRWZVZWQSRHWCY-UHFFFAOYSA-N

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

Properties

Molecular Weight: 445.51

Molecular Weight (Monoisotopic): 445.1966

AlogP: 5.78

#Rotatable Bonds: 4

Polar Surface Area: 51.38

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.03

CX LogP: 4.87

CX LogD: 2.01

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -0.83

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