2-(3-(4-(2-(4-(4-nitrophenyl)piperazin-1-yl)-2-oxoethyl)phenyl)propyl)-1H-pyrrolo[3,4-b]quinolin-3(2H)-one

ID: ALA2283040

PubChem CID: 76327222

Max Phase: Preclinical

Molecular Formula: C32H31N5O4

Molecular Weight: 549.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccc(CCCN2Cc3cc4ccccc4nc3C2=O)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1

Standard InChI:  InChI=1S/C32H31N5O4/c38-30(35-18-16-34(17-19-35)27-11-13-28(14-12-27)37(40)41)20-24-9-7-23(8-10-24)4-3-15-36-22-26-21-25-5-1-2-6-29(25)33-31(26)32(36)39/h1-2,5-14,21H,3-4,15-20,22H2

Standard InChI Key:  DNACYUIRSRGZFB-UHFFFAOYSA-N

Molfile:  

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M  CHG  2  39   1  41  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2283040

   2-[3-[4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]phenyl]propyl]-1H-pyrrolo[3,4-b]quinolin-3-one

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: 549.63

Molecular Weight (Monoisotopic): 549.2376

AlogP: 4.62

#Rotatable Bonds: 8

Polar Surface Area: 99.89

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.75

CX Basic pKa: 1.28

CX LogP: 4.98

CX LogD: 4.98

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.23

Np Likeness Score: -1.09

References

1. Nagarapua L, Gaikwad HK, Manikonda SR, Bantu R, Manda KM, Kalivendi SV.  (2013)  Synthesis of novel building blocks of 1H-pyrrolo[3,4-b]quinolin-3(2H)-one and evaluation of their antitumor activity,  22  (1): [10.1007/s00044-012-0018-x]

Source

Source(1):

• Scientific Literature