N-hydroxy-3-(4-(2-(perbromo-1H-benzo[d][1,2,3]triazol-1-yl)ethyl)-1H-1,2,3-triazol-1-yl)propanamide

ID: ALA5220214

Chembl Id: CHEMBL5220214

PubChem CID: 168298145

Max Phase: Preclinical

Molecular Formula: C13H11Br4N7O2

Molecular Weight: 616.89

Names and Identifiers

Canonical SMILES:  O=C(CCn1cc(CCn2nnc3c(Br)c(Br)c(Br)c(Br)c32)nn1)NO

Standard InChI:  InChI=1S/C13H11Br4N7O2/c14-8-9(15)11(17)13-12(10(8)16)19-22-24(13)4-1-6-5-23(21-18-6)3-2-7(25)20-26/h5,26H,1-4H2,(H,20,25)

Standard InChI Key:  DOZCESCGXZIPTR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5220214

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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: 616.89

Molecular Weight (Monoisotopic): 612.7708

AlogP: 3.21

#Rotatable Bonds: 6

Polar Surface Area: 110.75

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.89

CX Basic pKa: 0.56

CX LogP: 3.49

CX LogD: 3.48

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.19

Np Likeness Score: -1.25

References

1. Bass AKA, El-Zoghbi MS, Nageeb EM, Mohamed MFA, Badr M, Abuo-Rahma GEA..  (2021)  Comprehensive review for anticancer hybridized multitargeting HDAC inhibitors.,  209  [PMID:33077264] [10.1016/j.ejmech.2020.112904]

Source

Source(1):

• Scientific Literature