ID: ALA3629669

Max Phase: Preclinical

Molecular Formula: C44H49ClN6O6

Molecular Weight: 793.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CN2CCN(CC(=O)c3ccc(OC(C)C)c(-n4c(CN5CCN(C(=O)COc6ccc(Cl)cc6)CC5)nc5ccccc5c4=O)c3)CC2)cc1

Standard InChI:  InChI=1S/C44H49ClN6O6/c1-31(2)57-41-17-10-33(40(52)28-48-20-18-47(19-21-48)27-32-8-13-35(55-3)14-9-32)26-39(41)51-42(46-38-7-5-4-6-37(38)44(51)54)29-49-22-24-50(25-23-49)43(53)30-56-36-15-11-34(45)12-16-36/h4-17,26,31H,18-25,27-30H2,1-3H3

Standard InChI Key:  VJIFJRFEVYRTPP-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: 793.36

Molecular Weight (Monoisotopic): 792.3402

AlogP: 5.56

#Rotatable Bonds: 14

Polar Surface Area: 109.68

Molecular Species: NEUTRAL

HBA: 11

HBD: 0

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 6.37

CX LogP: 5.22

CX LogD: 5.18

Aromatic Rings: 5

Heavy Atoms: 57

QED Weighted: 0.13

Np Likeness Score: -1.30

References

1. Larraufie MH, Yang WS, Jiang E, Thomas AG, Slusher BS, Stockwell BR..  (2015)  Incorporation of metabolically stable ketones into a small molecule probe to increase potency and water solubility.,  25  (21): [PMID:26231156] [10.1016/j.bmcl.2015.07.018]

Source

Source(1):

• Scientific Literature