SID866096

ID: ALA1604554

Cas Number: 810634-25-4

PubChem CID: 667356

Max Phase: Preclinical

Molecular Formula: C20H20N6O2

Molecular Weight: 376.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(NC2=NCN(Cc3ccc4c(c3)OCO4)CN2)nc2ccccc12

Standard InChI:  InChI=1S/C20H20N6O2/c1-13-15-4-2-3-5-16(15)24-20(23-13)25-19-21-10-26(11-22-19)9-14-6-7-17-18(8-14)28-12-27-17/h2-8H,9-12H2,1H3,(H2,21,22,23,24,25)

Standard InChI Key:  FUVQKIUHTBVJAC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
   -2.2392   -0.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2392    1.2627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256   -4.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401   -3.5298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889   -3.5298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889   -1.0548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033   -2.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256   -2.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545   -4.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401   -5.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256   -3.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545   -3.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545    1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401   -0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889   -2.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889   -0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401    1.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256    1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1690   -5.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401   -6.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033   -1.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256   -1.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7241    0.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1690   -6.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545   -6.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1690   -3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  1 25  1  0
  2 14  1  0
  2 25  1  0
  3 10  1  0
  3 11  2  0
  4 11  1  0
  4 13  2  0
  5 11  1  0
  5 17  1  0
  6 18  1  0
  6 23  1  0
  6 24  1  0
  7 17  2  0
  7 23  1  0
  8 17  1  0
  8 24  1  0
  9 10  1  0
  9 13  1  0
  9 21  2  0
 10 22  2  0
 12 14  1  0
 12 16  2  0
 13 28  1  0
 14 19  2  0
 15 16  1  0
 15 18  1  0
 15 20  2  0
 19 20  1  0
 21 26  1  0
 22 27  1  0
 26 27  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604554

   N-[5-(1,3-benzodioxol-5-ylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-4-methylquinazolin-2-amine

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: 376.42

Molecular Weight (Monoisotopic): 376.1648

AlogP: 2.46

#Rotatable Bonds: 3

Polar Surface Area: 83.90

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.66

CX LogP: 3.13

CX LogD: 3.12

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.73

Np Likeness Score: -1.12

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays