(E)-N-(4-(3-(hydroxyamino)-3-oxoprop-1-en-1-yl)phenethyl)-1H-benzo-[d]imidazole-5-carboxamide

ID: ALA4076931

Chembl Id: CHEMBL4076931

PubChem CID: 137651193

Max Phase: Preclinical

Molecular Formula: C19H18N4O3

Molecular Weight: 350.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc(CCNC(=O)c2ccc3[nH]cnc3c2)cc1)NO

Standard InChI:  InChI=1S/C19H18N4O3/c24-18(23-26)8-5-13-1-3-14(4-2-13)9-10-20-19(25)15-6-7-16-17(11-15)22-12-21-16/h1-8,11-12,26H,9-10H2,(H,20,25)(H,21,22)(H,23,24)/b8-5+

Standard InChI Key:  SZQAXLMTYSULKA-VMPITWQZSA-N

Alternative Forms

1. Parent:

   

   ALA4076931

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 350.38

Molecular Weight (Monoisotopic): 350.1379

AlogP: 2.05

#Rotatable Bonds: 6

Polar Surface Area: 107.11

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.55

CX Basic pKa: 4.97

CX LogP: 1.70

CX LogD: 1.70

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.31

Np Likeness Score: -0.81

References

1. Yuan Z, Sun Q, Li D, Miao S, Chen S, Song L, Gao C, Chen Y, Tan C, Jiang Y..  (2017)  Design, synthesis and anticancer potential of NSC-319745 hydroxamic acid derivatives as DNMT and HDAC inhibitors.,  134  [PMID:28419930] [10.1016/j.ejmech.2017.04.017]

Source

Source(1):

• Scientific Literature