ID: ALA4094399

Max Phase: Preclinical

Molecular Formula: C30H36N2O4

Molecular Weight: 488.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)CCN(CCOc2ccc3c(ccn3CC(=O)O)c2)c2ccc(C(=O)C3CCCCC3)cc21

Standard InChI:  InChI=1S/C30H36N2O4/c1-30(2)13-15-31(27-10-8-23(19-25(27)30)29(35)21-6-4-3-5-7-21)16-17-36-24-9-11-26-22(18-24)12-14-32(26)20-28(33)34/h8-12,14,18-19,21H,3-7,13,15-17,20H2,1-2H3,(H,33,34)

Standard InChI Key:  OAABJFAMRTUJAE-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: 488.63

Molecular Weight (Monoisotopic): 488.2675

AlogP: 6.06

#Rotatable Bonds: 8

Polar Surface Area: 71.77

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.96

CX Basic pKa: 1.57

CX LogP: 6.27

CX LogD: 3.08

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: -0.69

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