(S)-N2-sec-butyl-6-chloro-N4-((S)-1-phenylethyl)-1,3,5-triazine-2,4-diamine

ID: ALA2271660

PubChem CID: 76316031

Max Phase: Preclinical

Molecular Formula: C15H20ClN5

Molecular Weight: 305.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](C)Nc1nc(Cl)nc(N[C@@H](C)c2ccccc2)n1

Standard InChI:  InChI=1S/C15H20ClN5/c1-4-10(2)17-14-19-13(16)20-15(21-14)18-11(3)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3,(H2,17,18,19,20,21)/t10-,11-/m0/s1

Standard InChI Key:  UKNXXHROQZMWCH-QWRGUYRKSA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    9.0984  -18.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0973  -19.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8120  -19.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5285  -19.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5257  -18.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8103  -17.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2385  -17.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9546  -18.3282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2355  -17.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6675  -17.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3818  -18.3262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0943  -17.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0917  -17.0858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3705  -16.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6611  -17.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3646  -15.8513    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.8100  -18.3218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8128  -19.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5286  -19.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5314  -20.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0997  -19.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  6
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 14 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA2271660

   4-N-[(2S)-butan-2-yl]-6-chloro-2-N-[(1S)-1-phenylethyl]-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: 305.81

Molecular Weight (Monoisotopic): 305.1407

AlogP: 3.91

#Rotatable Bonds: 6

Polar Surface Area: 62.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.51

CX Basic pKa: 4.12

CX LogP: 4.50

CX LogD: 4.50

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.85

Np Likeness Score: -1.13

References

1. Omokawa H, Tabei A..  (2002)  Enantioselective effects of optically active alpha-methylbenzyl-s-triazine on the root growth of rice and Echinochloa plants and their herbicidal activity.,  66  (9): [PMID:12400699] [10.1271/bbb.66.1959]

Source

Source(1):

• Scientific Literature