3-[4-[2-(4,5,6,7-tetrabromobenzotriazol-2-yl)ethyl]triazol-1-yl]propanehydroxamic acid

ID: ALA5191682

Chembl Id: CHEMBL5191682

PubChem CID: 168286505

Max Phase: Preclinical

Molecular Formula: C13H11Br4N7O2

Molecular Weight: 616.89

Names and Identifiers

Canonical SMILES:  O=C(CCn1cc(CCn2nc3c(Br)c(Br)c(Br)c(Br)c3n2)nn1)NO

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

Standard InChI Key:  VQSJAPRQBZTRFP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5191682

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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: 0.53

CX LogP: 3.56

CX LogD: 3.54

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.19

Np Likeness Score: -1.10

References

1. Vaidya GN, Rana P, Venkatesh A, Chatterjee DR, Contractor D, Satpute DP, Nagpure M, Jain A, Kumar D..  (2021)  Paradigm shift of "classical" HDAC inhibitors to "hybrid" HDAC inhibitors in therapeutic interventions.,  209  [PMID:33143937] [10.1016/j.ejmech.2020.112844]

2. 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]

3. Soltan OM, Shoman ME, Abdel-Aziz SA, Narumi A, Konno H, Abdel-Aziz M..  (2021)  Molecular hybrids: A five-year survey on structures of multiple targeted hybrids of protein kinase inhibitors for cancer therapy.,  225  [PMID:34450497] [10.1016/j.ejmech.2021.113768]

Source

Source(1):

• Scientific Literature