2-(4-(5-chloro-2-isopropoxyphenylamino)-6-(pyrrolidin-1-yl)-1,3,5-triazin-2-ylamino)ethanol

ID: ALA237561

Chembl Id: CHEMBL237561

PubChem CID: 23648037

Max Phase: Preclinical

Molecular Formula: C18H25ClN6O2

Molecular Weight: 392.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Oc1ccc(Cl)cc1Nc1nc(NCCO)nc(N2CCCC2)n1

Standard InChI:  InChI=1S/C18H25ClN6O2/c1-12(2)27-15-6-5-13(19)11-14(15)21-17-22-16(20-7-10-26)23-18(24-17)25-8-3-4-9-25/h5-6,11-12,26H,3-4,7-10H2,1-2H3,(H2,20,21,22,23,24)

Standard InChI Key:  IYWLOUCQMHQNNE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA237561

   2-[[4-(5-Chloro-2-propan-2-yloxyanilino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]amino]ethanol

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

Calculated Properties

Molecular Weight: 392.89

Molecular Weight (Monoisotopic): 392.1728

AlogP: 3.06

#Rotatable Bonds: 8

Polar Surface Area: 95.43

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.88

CX Basic pKa: 7.47

CX LogP: 3.85

CX LogD: 3.52

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.63

Np Likeness Score: -1.69

References

1. Huang W, Zheng W, Urban DJ, Inglese J, Sidransky E, Austin CP, Thomas CJ..  (2007)  N4-phenyl modifications of N2-(2-hydroxyl)ethyl-6-(pyrrolidin-1-yl)-1,3,5-triazine-2,4-diamines enhance glucocerebrosidase inhibition by small molecules with potential as chemical chaperones for Gaucher disease.,  17  (21): [PMID:17827006] [10.1016/j.bmcl.2007.08.050]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays