2-Isopropylamino-4-(3-phenyl-1,2-oxazole-5-methylamino)-6-methylthio-1,3,5-triazine

ID: ALA2228794

Chembl Id: CHEMBL2228794

PubChem CID: 56654544

Max Phase: Preclinical

Molecular Formula: C17H20N6OS

Molecular Weight: 356.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSc1nc(NCc2cc(-c3ccccc3)no2)nc(NC(C)C)n1

Standard InChI:  InChI=1S/C17H20N6OS/c1-11(2)19-16-20-15(21-17(22-16)25-3)18-10-13-9-14(23-24-13)12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3,(H2,18,19,20,21,22)

Standard InChI Key:  NKPWQBIEGIZJLV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2228794

   6-methylsulfanyl-4-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine

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: 356.46

Molecular Weight (Monoisotopic): 356.1419

AlogP: 3.68

#Rotatable Bonds: 7

Polar Surface Area: 88.76

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.16

CX Basic pKa: 6.67

CX LogP: 4.28

CX LogD: 4.21

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.62

Np Likeness Score: -1.75

References

1. Zhao H, Liu Y, Cui Z, Beattie D, Gu Y, Wang Q..  (2011)  Design, synthesis, and biological activities of arylmethylamine substituted chlorotriazine and methylthiotriazine compounds.,  59  (21): [PMID:21970768] [10.1021/jf203383s]

Source

Source(1):

• Scientific Literature