N1-(1-((4-chlorophenyl)amino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)-N9-hydroxynonanediamide

ID: ALA4537089

PubChem CID: 155548396

Max Phase: Preclinical

Molecular Formula: C26H31ClN4O4

Molecular Weight: 499.01

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Cl)cc1)NO

Standard InChI:  InChI=1S/C26H31ClN4O4/c27-19-12-14-20(15-13-19)29-26(34)23(16-18-17-28-22-9-7-6-8-21(18)22)30-24(32)10-4-2-1-3-5-11-25(33)31-35/h6-9,12-15,17,23,28,35H,1-5,10-11,16H2,(H,29,34)(H,30,32)(H,31,33)

Standard InChI Key:  DLNJFCMGOKLQOA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   15.2103   -8.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4459   -9.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3691   -9.9839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   26.0300  -10.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4582   -9.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1888  -13.6216    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 32 34  1  0
 19 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4537089

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 499.01

Molecular Weight (Monoisotopic): 498.2034

AlogP: 4.72

#Rotatable Bonds: 13

Polar Surface Area: 123.32

Molecular Species: NEUTRAL

HBA: 4

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.91

CX Basic pKa: ┄

CX LogP: 4.27

CX LogD: 4.26

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.13

Np Likeness Score: -0.54

References

1. Zhang Q, Lv J, He F, Yu C, Qu Y, Zhang X, Xu A, Wu J..  (2019)  Design, synthesis and activity evaluation of indole-based double - Branched HDAC1 inhibitors.,  27  (8): [PMID:30879863] [10.1016/j.bmc.2019.03.008]

Source

Source(1):

• Scientific Literature