(E)-N-(3-(1H-indol-3-yl)-1-((4-methoxyphenyl)amino)-1-oxopropan-2-yl)-4-(3-(hydroxyamino)-3-oxoprop-1-en-1-yl)benzamide

ID: ALA4535357

PubChem CID: 155547991

Max Phase: Preclinical

Molecular Formula: C28H26N4O5

Molecular Weight: 498.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2ccc(/C=C/C(=O)NO)cc2)cc1

Standard InChI:  InChI=1S/C28H26N4O5/c1-37-22-13-11-21(12-14-22)30-28(35)25(16-20-17-29-24-5-3-2-4-23(20)24)31-27(34)19-9-6-18(7-10-19)8-15-26(33)32-36/h2-15,17,25,29,36H,16H2,1H3,(H,30,35)(H,31,34)(H,32,33)/b15-8+

Standard InChI Key:  VQYSYIFCBDEVND-OVCLIPMQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4535357

   ---

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: 498.54

Molecular Weight (Monoisotopic): 498.1903

AlogP: 3.67

#Rotatable Bonds: 9

Polar Surface Area: 132.55

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.56

CX Basic pKa: ┄

CX LogP: 3.48

CX LogD: 3.48

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.14

Np Likeness Score: -0.50

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