SID14741459

ID: ALA1564047

Chembl Id: CHEMBL1564047

PubChem CID: 5036134

Max Phase: Preclinical

Molecular Formula: C32H27N7O

Molecular Weight: 525.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccc(C)cc2)C3c2cccnc2)cc1

Standard InChI:  InChI=1S/C32H27N7O/c1-20-10-14-24(15-11-20)39-31-28(21(2)37-39)29(22-7-6-18-33-19-22)38-27-9-5-4-8-26(27)35-30(32(38)36-31)34-23-12-16-25(40-3)17-13-23/h4-19,29H,1-3H3,(H,34,35)

Standard InChI Key:  RSUWMBZBCCMWDG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1564047

   (4-Methoxy-phenyl)-(10-methyl-11-pyridin-3-yl-8-p-tolyl-8,11-dihydro-5,7,8,9,11a-pentaaza-cyclopenta[b]phenanthren-6-yl)-amine

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: 525.62

Molecular Weight (Monoisotopic): 525.2277

AlogP: 6.69

#Rotatable Bonds: 4

Polar Surface Area: 79.93

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.78

CX LogP: 5.91

CX LogD: 5.91

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.28

Np Likeness Score: -1.36

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays