(E)-N-(3-(1H-indol-3-yl)-1-oxo-1-(phenylamino)propan-2-yl)-4-(3-(hydroxyamino)-3-oxoprop-1-en-1-yl)benzamide

ID: ALA4529623

PubChem CID: 155545613

Max Phase: Preclinical

Molecular Formula: C27H24N4O4

Molecular Weight: 468.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccccc2)cc1)NO

Standard InChI:  InChI=1S/C27H24N4O4/c32-25(31-35)15-12-18-10-13-19(14-11-18)26(33)30-24(27(34)29-21-6-2-1-3-7-21)16-20-17-28-23-9-5-4-8-22(20)23/h1-15,17,24,28,35H,16H2,(H,29,34)(H,30,33)(H,31,32)/b15-12+

Standard InChI Key:  CUVPUZDWSZPSAG-NTCAYCPXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4529623

   ---

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: 468.51

Molecular Weight (Monoisotopic): 468.1798

AlogP: 3.67

#Rotatable Bonds: 8

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: 9.56

CX Basic pKa: ┄

CX LogP: 3.64

CX LogD: 3.63

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.15

Np Likeness Score: -0.49

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