4-(3H-Benzoimidazol-5-ylamino)-6-(1-methyl-1-phenyl-ethylamino)-[1,3,5]triazin-2-ol

ID: ALA175830

Chembl Id: CHEMBL175830

PubChem CID: 136048800

Max Phase: Preclinical

Molecular Formula: C19H19N7O

Molecular Weight: 361.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(Nc1nc(O)nc(Nc2ccc3[nH]cnc3c2)n1)c1ccccc1

Standard InChI:  InChI=1S/C19H19N7O/c1-19(2,12-6-4-3-5-7-12)26-17-23-16(24-18(27)25-17)22-13-8-9-14-15(10-13)21-11-20-14/h3-11H,1-2H3,(H,20,21)(H3,22,23,24,25,26,27)

Standard InChI Key:  BIAXZMJEGJLELQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA175830

   ---

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: 361.41

Molecular Weight (Monoisotopic): 361.1651

AlogP: 3.54

#Rotatable Bonds: 5

Polar Surface Area: 111.64

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.59

CX Basic pKa: 6.67

CX LogP: 4.21

CX LogD: 4.14

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.43

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