4-(Cyclopentylamino)-6-(3,5-difluorophenylamino)-1,3,5-triazine-2-carbonitrile

ID: ALA568171

Chembl Id: CHEMBL568171

PubChem CID: 44459987

Max Phase: Preclinical

Molecular Formula: C15H14F2N6

Molecular Weight: 316.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1nc(Nc2cc(F)cc(F)c2)nc(NC2CCCC2)n1

Standard InChI:  InChI=1S/C15H14F2N6/c16-9-5-10(17)7-12(6-9)20-15-22-13(8-18)21-14(23-15)19-11-3-1-2-4-11/h5-7,11H,1-4H2,(H2,19,20,21,22,23)

Standard InChI Key:  YKFSGPSMOHAYEG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA568171

   4-(Cyclopentylamino)-6-(3,5-difluorophenylamino)-1,3,5-triazine-2-carbonitrile

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: 316.32

Molecular Weight (Monoisotopic): 316.1248

AlogP: 3.12

#Rotatable Bonds: 4

Polar Surface Area: 86.52

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.55

CX Basic pKa: 1.83

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.90

Np Likeness Score: -1.49

References

1. Mott BT, Ferreira RS, Simeonov A, Jadhav A, Ang KK, Leister W, Shen M, Silveira JT, Doyle PS, Arkin MR, McKerrow JH, Inglese J, Austin CP, Thomas CJ, Shoichet BK, Maloney DJ..  (2010)  Identification and optimization of inhibitors of Trypanosomal cysteine proteases: cruzain, rhodesain, and TbCatB.,  53  (1): [PMID:19908842] [10.1021/jm901069a]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays