ID: ALA5276605

Max Phase: Preclinical

Molecular Formula: C27H21F3N4O

Molecular Weight: 474.49

Representations

Canonical SMILES:  N#Cc1cc(F)cc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1O

Standard InChI:  InChI=1S/C27H21F3N4O/c28-18-7-16(8-19(29)11-18)24-14-33-25-2-1-15(22-12-20(30)9-17(13-31)27(22)35)10-23(25)26(24)34-5-3-21(32)4-6-34/h1-2,7-12,14,21,35H,3-6,32H2

Standard InChI Key:  VTTDYXLYODLROC-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: 474.49

Molecular Weight (Monoisotopic): 474.1667

AlogP: 5.49

#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: 7.19

CX Basic pKa: 10.03

CX LogP: 3.80

CX LogD: 3.08

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.41

Np Likeness Score: -0.75

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