ID: ALA5273084

Max Phase: Preclinical

Molecular Formula: C27H23FN4O

Molecular Weight: 438.51

Representations

Canonical SMILES:  N#Cc1cccc(-c2ccc3ncc(-c4cccc(F)c4)c(N4CCC(N)CC4)c3c2)c1O

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

Standard InChI Key:  FXYNHVQSAANDCY-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: 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: 8.08

CX Basic pKa: 10.03

CX LogP: 3.52

CX LogD: 2.66

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.46

Np Likeness Score: -0.92

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