ID: ALA3629668

Max Phase: Preclinical

Molecular Formula: C39H45ClN6O5

Molecular Weight: 713.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCN1CCN(CC(=O)c2ccc(OC(C)C)c(-n3c(CN4CCN(C(=O)COc5ccc(Cl)cc5)CC4)nc4ccccc4c3=O)c2)CC1

Standard InChI:  InChI=1S/C39H45ClN6O5/c1-4-15-42-16-18-43(19-17-42)25-35(47)29-9-14-36(51-28(2)3)34(24-29)46-37(41-33-8-6-5-7-32(33)39(46)49)26-44-20-22-45(23-21-44)38(48)27-50-31-12-10-30(40)11-13-31/h4-14,24,28H,1,15-23,25-27H2,2-3H3

Standard InChI Key:  JNIITVQKJKBOEB-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: 713.28

Molecular Weight (Monoisotopic): 712.3140

AlogP: 4.54

#Rotatable Bonds: 13

Polar Surface Area: 100.45

Molecular Species: NEUTRAL

HBA: 10

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 6.49

CX LogP: 4.38

CX LogD: 4.33

Aromatic Rings: 4

Heavy Atoms: 51

QED Weighted: 0.15

Np Likeness Score: -1.42

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