4-(Benzothiazol-6-yl-methyl-amino)-6-(1-methyl-1-phenyl-ethylamino)-[1,3,5]triazin-2-ol

ID: ALA175914

Chembl Id: CHEMBL175914

PubChem CID: 135440441

Max Phase: Preclinical

Molecular Formula: C20H20N6OS

Molecular Weight: 392.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(c1ccc2ncsc2c1)c1nc(O)nc(NC(C)(C)c2ccccc2)n1

Standard InChI:  InChI=1S/C20H20N6OS/c1-20(2,13-7-5-4-6-8-13)25-17-22-18(24-19(27)23-17)26(3)14-9-10-15-16(11-14)28-12-21-15/h4-12H,1-3H3,(H2,22,23,24,25,27)

Standard InChI Key:  XYPPNIGENTYIOF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA175914

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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: 392.49

Molecular Weight (Monoisotopic): 392.1419

AlogP: 4.30

#Rotatable Bonds: 5

Polar Surface Area: 87.06

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.07

CX Basic pKa: 2.79

CX LogP: 5.29

CX LogD: 5.29

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.52

Np Likeness Score: -1.33

References

1. Baindur N, Chadha N, Brandt BM, Asgari D, Patch RJ, Schalk-Hihi C, Carver TE, Petrounia IP, Baumann CA, Ott H, Manthey C, Springer BA, Player MR..  (2005)  2-Hydroxy-4,6-diamino-[1,3,5]triazines: a novel class of VEGF-R2 (KDR) tyrosine kinase inhibitors.,  48  (6): [PMID:15771417] [10.1021/jm049372z]

Source

Source(1):

• Scientific Literature