1-benzyl-7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-5,6,7,8-tetrahydro-1H-pyrrolo[2,3-b]quinoline-3-carbonitrile

ID: ALA4533325

PubChem CID: 129908048

Max Phase: Preclinical

Molecular Formula: C27H22N4O3

Molecular Weight: 450.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)CC(=O)c2c(nc3c(c(C#N)cn3Cc3ccccc3)c2-c2ccc([N+](=O)[O-])cc2)C1

Standard InChI:  InChI=1S/C27H22N4O3/c1-27(2)12-21-25(22(32)13-27)23(18-8-10-20(11-9-18)31(33)34)24-19(14-28)16-30(26(24)29-21)15-17-6-4-3-5-7-17/h3-11,16H,12-13,15H2,1-2H3

Standard InChI Key:  UBHATHZNKCMKPJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  CHG  2  32   1  34  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4533325

   ---

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: 450.50

Molecular Weight (Monoisotopic): 450.1692

AlogP: 5.69

#Rotatable Bonds: 4

Polar Surface Area: 101.82

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.27

CX LogP: 5.38

CX LogD: 5.38

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.29

Np Likeness Score: -0.99

References

1. Stanton RA, Lu X, Detorio M, Montero C, Hammond ET, Ehteshami M, Domaoal RA, Nettles JH, Feraud M, Schinazi RF..  (2016)  Discovery, characterization, and lead optimization of 7-azaindole non-nucleoside HIV-1 reverse transcriptase inhibitors.,  26  (16): [PMID:27390064] [10.1016/j.bmcl.2016.06.065]

Source

Source(1):

• Scientific Literature