NA

ID: ALA4282837

PubChem CID: 101999506

Max Phase: Preclinical

Molecular Formula: C28H26N4O5

Molecular Weight: 498.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccc(O)cc3c3c4c(c5c6cc(O)ccc6n2c5c31)C(=O)NC4

Standard InChI:  InChI=1S/C28H26N4O5/c1-28-26(36-3)17(29-2)10-20(37-28)31-18-6-4-12(33)8-14(18)22-23-16(11-30-27(23)35)21-15-9-13(34)5-7-19(15)32(28)25(21)24(22)31/h4-9,17,20,26,29,33-34H,10-11H2,1-3H3,(H,30,35)/t17-,20-,26-,28+/m1/s1

Standard InChI Key:  ZMSQWSOKLIXTQV-FYTWVXJKSA-N

Molfile:  

     RDKit          2D

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   32.6010   -4.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.5816   -6.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   29.9513   -3.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5201   -5.9886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   36.6951   -3.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
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  4  2  1  0
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  6  1  1  0
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  8  5  2  0
  9  4  2  0
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  1 23  1  6
 20 24  1  1
 14 25  1  1
 26 12  2  0
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 28 16  2  0
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 35 34  2  0
  7 36  1  6
  7 17  1  0
  9 16  1  0
  5  3  1  0
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  8 10  1  0
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 33 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4282837

   (2S,3R,4R,6R)-11,23-dihydroxy-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8(13),9,11,14,19,21(26),22,24,27-nonaen-16-one

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: 498.54

Molecular Weight (Monoisotopic): 498.1903

AlogP: 3.77

#Rotatable Bonds: 2

Polar Surface Area: 109.91

Molecular Species: BASE

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.90

CX Basic pKa: 9.89

CX LogP: 2.46

CX LogD: 1.32

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.30

Np Likeness Score: 1.45

References

1. Maruta H, Ahn MR..  (2017)  From bench (laboratory) to bed (hospital/home): How to explore effective natural and synthetic PAK1-blockers/longevity-promoters for cancer therapy.,  142  [PMID:28814374] [10.1016/j.ejmech.2017.07.043]

Source

Source(1):

• Scientific Literature