ID: ALA5267842

Max Phase: Phase

Molecular Formula: C27H22F2N4O

Molecular Weight: 456.50

Molecule Type: Small molecule

Representations

Synonyms (4): Crn00808 | Paltusotine | CRN-00808 | CRN00808
Synonyms from Alternative Forms(4):

Canonical SMILES:  N#Cc1cccc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1O

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

Standard InChI Key:  GHILNKWBALQPDP-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

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: 8.07

CX Basic pKa: 10.03

CX LogP: 3.66

CX LogD: 2.82

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -0.82

References

1. Unpublished dataset, 

2. 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]

3. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

Source

Source(3):

• Scientific Literature
• Clinical Candidates
• USP Dictionary of USAN and International Drug Names