ID: ALA5270465

Max Phase: Preclinical

Molecular Formula: C20H19Cl2N3

Molecular Weight: 372.30

Representations

Canonical SMILES:  NC1CCN(c2c(-c3cc(Cl)cc(Cl)c3)cnc3ccccc23)CC1

Standard InChI:  InChI=1S/C20H19Cl2N3/c21-14-9-13(10-15(22)11-14)18-12-24-19-4-2-1-3-17(19)20(18)25-7-5-16(23)6-8-25/h1-4,9-12,16H,5-8,23H2

Standard InChI Key:  LQQAGKUKYRVPHN-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: 372.30

Molecular Weight (Monoisotopic): 371.0956

AlogP: 5.14

#Rotatable Bonds: 2

Polar Surface Area: 42.15

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.03

CX LogP: 4.31

CX LogD: 1.40

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.68

Np Likeness Score: -0.93

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