N1-[3-acetamido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-N4-[3-[4-(dimethylamino)butanoylamino]phenyl]terephthalamide

ID: ALA4794561

PubChem CID: 162673770

Max Phase: Preclinical

Molecular Formula: C35H47N5O5Si

Molecular Weight: 645.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1cc(CO[Si](C)(C)C(C)(C)C)cc(NC(=O)c2ccc(C(=O)Nc3cccc(NC(=O)CCCN(C)C)c3)cc2)c1

Standard InChI:  InChI=1S/C35H47N5O5Si/c1-24(41)36-30-19-25(23-45-46(7,8)35(2,3)4)20-31(22-30)39-34(44)27-16-14-26(15-17-27)33(43)38-29-12-9-11-28(21-29)37-32(42)13-10-18-40(5)6/h9,11-12,14-17,19-22H,10,13,18,23H2,1-8H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44)

Standard InChI Key:  RRMOWQMVIPOZNE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4794561

   ---

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: 645.88

Molecular Weight (Monoisotopic): 645.3346

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Khan GS,Pilkington LI,Barker D.  (2016)  Synthesis and biological activity of benzamide DNA minor groove binders.,  26  (3.0): [PMID:26739782] [10.1016/j.bmcl.2015.12.090]

Source

Source(1):

• Scientific Literature