ID: ALA5279978

Max Phase: Preclinical

Molecular Formula: C26H25N3O2

Molecular Weight: 411.51

Representations

Canonical SMILES:  Cc1cc(C)cc(-c2cncc(-c3ccc4c(O)cccc4c3)c2C(=O)NCCN)c1

Standard InChI:  InChI=1S/C26H25N3O2/c1-16-10-17(2)12-20(11-16)23-15-28-14-22(25(23)26(31)29-9-8-27)19-6-7-21-18(13-19)4-3-5-24(21)30/h3-7,10-15,30H,8-9,27H2,1-2H3,(H,29,31)

Standard InChI Key:  DLQDTOXPYMCBJT-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: 411.51

Molecular Weight (Monoisotopic): 411.1947

AlogP: 4.58

#Rotatable Bonds: 5

Polar Surface Area: 88.24

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.70

CX Basic pKa: 9.01

CX LogP: 3.56

CX LogD: 2.31

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -0.18

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