(3S,3'S)-1,1'-((4,6-dimethoxy-1,3,5-triazin-2-yl)azanediyl)bis(3-amino-4-methylpentan-2-one)

ID: ALA5279843

Max Phase: Preclinical

Molecular Formula: C17H30N6O4

Molecular Weight: 382.47

Names and Identifiers

Canonical SMILES:  COc1nc(OC)nc(N(CC(=O)[C@@H](N)C(C)C)CC(=O)[C@@H](N)C(C)C)n1

Standard InChI:  InChI=1S/C17H30N6O4/c1-9(2)13(18)11(24)7-23(8-12(25)14(19)10(3)4)15-20-16(26-5)22-17(21-15)27-6/h9-10,13-14H,7-8,18-19H2,1-6H3/t13-,14-/m0/s1

Standard InChI Key:  XGMYPIXTNQJCKE-KBPBESRZSA-N

Molfile:  

 
     RDKit          2D

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   -0.7115   -1.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017   -2.0512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088   -1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088   -0.8195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4232    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347    0.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464    0.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347    1.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4232    2.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232   -0.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1347    0.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347    1.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232    2.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464    2.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464    0.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232   -0.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204   -2.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320   -1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231   -2.0557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347   -1.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 16  1  0
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 17 18  1  0
 18 19  1  6
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  4 24  1  0
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  2 26  1  0
 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5279843

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 382.47

Molecular Weight (Monoisotopic): 382.2329

AlogP: -0.20

#Rotatable Bonds: 11

Polar Surface Area: 146.55

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.91

CX LogP: 2.36

CX LogD: 1.53

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.53

Np Likeness Score: -0.42

References

1. Kapil S, Singh PK, Silakari O..  (2018)  An update on small molecule strategies targeting leishmaniasis.,  157  [PMID:30099256] [10.1016/j.ejmech.2018.08.012]

Source

Source(1):

• Scientific Literature