Ustilagomaydisin A

ID: ALA5291131

Max Phase: Preclinical

Molecular Formula: C32H57N5O

Molecular Weight: 527.84

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCC(=O)CC(CCCCCCCC)n1cnc2c(N)ncnc21

Standard InChI:  InChI=1S/C32H57N5O/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-29(38)25-28(23-21-19-10-8-6-4-2)37-27-36-30-31(33)34-26-35-32(30)37/h26-28H,3-25H2,1-2H3,(H2,33,34,35)

Standard InChI Key:  BNSPDLXZJHEPLH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -7.4221    2.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7077    4.2008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1891    3.2136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8203    1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8305    2.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2371    1.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  3  8  1  0
  8  9  2  0
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  4 10  1  0
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 13 15  2  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 14 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5291131

   ---

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: 527.84

Molecular Weight (Monoisotopic): 527.4563

AlogP: 9.53

#Rotatable Bonds: 25

Polar Surface Area: 86.69

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.14

CX LogP: 10.27

CX LogD: 10.27

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.13

Np Likeness Score: 0.15

References

1. He ZX, Zhao TQ, Gong YP, Zhang X, Ma LY, Liu HM..  (2020)  Pyrimidine: A promising scaffold for optimization to develop the inhibitors of ABC transporters.,  200  [PMID:32497962] [10.1016/j.ejmech.2020.112458]

Source

Source(1):

• Scientific Literature