(S)-2-decyl-N4-hydroxy-N1-((S)-2-(methylamino)-2-oxo-1-phenylethyl)succinamide

ID: ALA5285908

Max Phase: Preclinical

Molecular Formula: C23H37N3O4

Molecular Weight: 419.57

Names and Identifiers

Canonical SMILES:  CCCCCCCCCC[C@@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)c1ccccc1

Standard InChI:  InChI=1S/C23H37N3O4/c1-3-4-5-6-7-8-9-11-16-19(17-20(27)26-30)22(28)25-21(23(29)24-2)18-14-12-10-13-15-18/h10,12-15,19,21,30H,3-9,11,16-17H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)/t19-,21-/m0/s1

Standard InChI Key:  XAGGTRYSDSBYRX-FPOVZHCZSA-N

Molfile:  

 
     RDKit          2D

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    2.4878    0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0674    3.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674    4.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7790    2.8759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906    3.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    0.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906    2.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906    2.8759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    1.6434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9138    2.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 26  2  0
  7 27  1  0
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 27 29  1  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5285908

   ---

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: 419.57

Molecular Weight (Monoisotopic): 419.2784

AlogP: 3.63

#Rotatable Bonds: 15

Polar Surface Area: 107.53

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.90

CX Basic pKa: ┄

CX LogP: 3.58

CX LogD: 3.57

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.20

Np Likeness Score: -0.01

References

1. Mondal S, Adhikari N, Banerjee S, Amin SA, Jha T..  (2020)  Matrix metalloproteinase-9 (MMP-9) and its inhibitors in cancer: A minireview.,  194  [PMID:32224379] [10.1016/j.ejmech.2020.112260]

Source

Source(1):

• Scientific Literature