ID: ALA5270619

Max Phase: Preclinical

Molecular Formula: C27H22F2N4

Molecular Weight: 440.50

Representations

Canonical SMILES:  N#Cc1ccccc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(N)CC3)c2c1

Standard InChI:  InChI=1S/C27H22F2N4/c28-20-11-19(12-21(29)14-20)25-16-32-26-6-5-17(23-4-2-1-3-18(23)15-30)13-24(26)27(25)33-9-7-22(31)8-10-33/h1-6,11-14,16,22H,7-10,31H2

Standard InChI Key:  ICTQHAFVCTVMSW-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: 440.50

Molecular Weight (Monoisotopic): 440.1813

AlogP: 5.65

#Rotatable Bonds: 3

Polar Surface Area: 65.94

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: 4.89

CX LogD: 2.04

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: -1.06

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