ID: ALA5279994

Max Phase: Preclinical

Molecular Formula: C26H22F3N3O

Molecular Weight: 449.48

Representations

Canonical SMILES:  NC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cccc(F)c4O)cc23)CC1

Standard InChI:  InChI=1S/C26H22F3N3O/c27-17-10-16(11-18(28)13-17)22-14-31-24-5-4-15(20-2-1-3-23(29)26(20)33)12-21(24)25(22)32-8-6-19(30)7-9-32/h1-5,10-14,19,33H,6-9,30H2

Standard InChI Key:  VOLGHANNFIVAPZ-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: 449.48

Molecular Weight (Monoisotopic): 449.1715

AlogP: 5.62

#Rotatable Bonds: 3

Polar Surface Area: 62.38

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.33

CX Basic pKa: 10.04

CX LogP: 3.95

CX LogD: 2.85

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -0.63

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