ID: ALA1522581

Max Phase: Preclinical

Molecular Formula: C31H33NO6

Molecular Weight: 515.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)C(=O)CC(c1ccc(OC)cc1)c1c(OC)cc(OC)c2c(-c3ccccc3)cc(=O)oc12

Standard InChI:  InChI=1S/C31H33NO6/c1-6-32(7-2)27(33)17-23(21-13-15-22(35-3)16-14-21)29-25(36-4)19-26(37-5)30-24(18-28(34)38-31(29)30)20-11-9-8-10-12-20/h8-16,18-19,23H,6-7,17H2,1-5H3

Standard InChI Key:  PPQIBLVYRYCCSM-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: 515.61

Molecular Weight (Monoisotopic): 515.2308

AlogP: 5.88

#Rotatable Bonds: 10

Polar Surface Area: 78.21

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.60

CX LogD: 4.60

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.25

Np Likeness Score: -0.04

References

1. PubChem BioAssay data set, 

2. Nasti R, Rossi D, Amadio M, Pascale A, Unver MY, Hirsch AKH, Collina S..  (2017)  Compounds Interfering with Embryonic Lethal Abnormal Vision (ELAV) Protein-RNA Complexes: An Avenue for Discovering New Drugs.,  60  (20): [PMID:28587461] [10.1021/acs.jmedchem.6b01871]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays