SID26666791

ID: ALA1534034

Chembl Id: CHEMBL1534034

Cas Number: 14599-52-1

PubChem CID: 165308

Max Phase: Preclinical

Molecular Formula: C26H23N7O4

Molecular Weight: 497.52

Molecule Type: Small molecule

Names and Identifiers

Synonyms: NSC-60340 | 14599-52-1|NCI-35847 free base|MLS000737369|NSC 60340|NSC-60340|8M49S9380J|N(1),N(4)-Bis(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-2-(hydroxy(oxido)amino)terephthalamide|UNII-8M49S9380J|NSC60340|SMR000528282|cid_165308|CHEMBL1534034|SCHEMBL15788082|BDBM51885|DTXSID60163246|1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-2-nitrobenzene-1,4-dicarboxamide|NCGC00246845-01|4',4''-DI-2-IMIDAZOLIN-2-YL-2-NITRO-TEREPHTHALANILIDE|N,N''-bis[4-(2-imidazolin-2-yl)phenyl]-2-nitro-terephthalamidShow More⌵

Canonical SMILES:  O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C26H23N7O4/c34-25(31-19-6-1-16(2-7-19)23-27-11-12-28-23)18-5-10-21(22(15-18)33(36)37)26(35)32-20-8-3-17(4-9-20)24-29-13-14-30-24/h1-10,15H,11-14H2,(H,27,28)(H,29,30)(H,31,34)(H,32,35)

Standard InChI Key:  WQZYYJRVBIQUGH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1534034

   N(1),N(4)-Bis(4-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-2-(hydroxy(oxido)amino)terephthalamide

2. Alternative Forms:

   

   ALA1534034

   Terephthalanilide,4''-bis(2-imidazolin-2-yl)-, dihydrochloride

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: 497.52

Molecular Weight (Monoisotopic): 497.1812

AlogP: 2.80

#Rotatable Bonds: 7

Polar Surface Area: 150.12

Molecular Species: BASE

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.85

CX Basic pKa: 9.84

CX LogP: 2.60

CX LogD: -1.32

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: -1.12

References

1. PubChem BioAssay data set, 

2. Rahman KM, Tizkova K, Reszka AP, Neidle S, Thurston DE..  (2012)  Identification of novel telomeric G-quadruplex-targeting chemical scaffolds through screening of three NCI libraries.,  22  (8): [PMID:22421021] [10.1016/j.bmcl.2012.02.020]

3. Haynes KM, Abdali N, Jhawar V, Zgurskaya HI, Parks JM, Green AT, Baudry J, Rybenkov VV, Smith JC, Walker JK..  (2017)  Identification and Structure-Activity Relationships of Novel Compounds that Potentiate the Activities of Antibiotics in Escherichia coli.,  60  (14): [PMID:28650638] [10.1021/acs.jmedchem.7b00453]

4.  (2013)  Novel drug targets to overcome de novo drug-resistance in multiple myeloma, 

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• Patent Bioactivity Data