11-(3,5-dimethyl-phenyl)-3-(2-methoxy-ethyl)-2-methyl-3,11-dihydro-1,3,5,10,11-pentaaza-benzo[b]fluoren-4-one

ID: ALA1277230

PubChem CID: 1919600

Max Phase: Preclinical

Molecular Formula: C24H23N5O2

Molecular Weight: 413.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1cc(C)cc(C)c1

Standard InChI:  InChI=1S/C24H23N5O2/c1-14-11-15(2)13-17(12-14)29-22-20(24(30)28(9-10-31-4)16(3)25-22)21-23(29)27-19-8-6-5-7-18(19)26-21/h5-8,11-13H,9-10H2,1-4H3

Standard InChI Key:  YMFGCGAKHCZTJT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -2.2965  -20.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA1277230

   17-(3,5-Dimethylphenyl)-13-(2-methoxyethyl)-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-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: 413.48

Molecular Weight (Monoisotopic): 413.1852

AlogP: 3.86

#Rotatable Bonds: 4

Polar Surface Area: 74.83

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.38

CX LogP: 4.13

CX LogD: 4.13

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -1.44

References

1. Carosati E, Sforna G, Pippi M, Marverti G, Ligabue A, Guerrieri D, Piras S, Guaitoli G, Luciani R, Costi MP, Cruciani G..  (2010)  Ligand-based virtual screening and ADME-tox guided approach to identify triazolo-quinoxalines as folate cycle inhibitors.,  18  (22): [PMID:20951595] [10.1016/j.bmc.2010.09.065]

Source

Source(1):

• Scientific Literature