ID: ALA5286495

Max Phase: Preclinical

Molecular Formula: C27H22F2N4O

Molecular Weight: 456.50

Representations

Canonical SMILES:  N#Cc1cccc(-c2ccc3ncc(-c4ccc(F)c(F)c4)c(N4CCC(N)CC4)c3c2)c1O

Standard InChI:  InChI=1S/C27H22F2N4O/c28-23-6-4-17(13-24(23)29)22-15-32-25-7-5-16(20-3-1-2-18(14-30)27(20)34)12-21(25)26(22)33-10-8-19(31)9-11-33/h1-7,12-13,15,19,34H,8-11,31H2

Standard InChI Key:  UMOMWBWZSVVANT-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: 456.50

Molecular Weight (Monoisotopic): 456.1762

AlogP: 5.35

#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: 3.66

CX LogD: 2.80

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -1.04

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