ID: ALA4064177

Max Phase: Preclinical

Molecular Formula: C26H27N3O

Molecular Weight: 397.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)CCN(CCOc2ccc3c(ccn3-c3cccnc3)c2)c2ccccc21

Standard InChI:  InChI=1S/C26H27N3O/c1-26(2)12-15-28(25-8-4-3-7-23(25)26)16-17-30-22-9-10-24-20(18-22)11-14-29(24)21-6-5-13-27-19-21/h3-11,13-14,18-19H,12,15-17H2,1-2H3

Standard InChI Key:  JSLPVZUZVUHUEA-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: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 397.52

Molecular Weight (Monoisotopic): 397.2154

AlogP: 5.59

#Rotatable Bonds: 5

Polar Surface Area: 30.29

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.21

CX LogP: 5.56

CX LogD: 5.56

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: -0.93

References

1. Juen L, Brachet-Botineau M, Parmenon C, Bourgeais J, Hérault O, Gouilleux F, Viaud-Massuard MC, Prié G..  (2017)  New Inhibitor Targeting Signal Transducer and Activator of Transcription 5 (STAT5) Signaling in Myeloid Leukemias.,  60  (14): [PMID:28654259] [10.1021/acs.jmedchem.7b00369]

Source

Source(1):

• Scientific Literature