SID26663734

ID: ALA1451649

Chembl Id: CHEMBL1451649

PubChem CID: 4586131

Max Phase: Preclinical

Molecular Formula: C22H30N6OS

Molecular Weight: 426.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCNc1ncnc2c1sc1nc(N3CCCC3)c3c(c12)CC(C)(C)OC3

Standard InChI:  InChI=1S/C22H30N6OS/c1-22(2)11-14-15(12-29-22)20(28-8-5-6-9-28)26-21-16(14)17-18(30-21)19(25-13-24-17)23-7-10-27(3)4/h13H,5-12H2,1-4H3,(H,23,24,25)

Standard InChI Key:  HLTIZFQGEAGFII-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1451649

   N'-(2,2-Dimethyl-5-pyrrolidin-1-yl-1,4-dihydro-2H-3-oxa-7-thia-6,9,11-triaza-benzo[c]fluoren-8-yl)-N,N-di methyl-ethane-1,2-diamine

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: 426.59

Molecular Weight (Monoisotopic): 426.2202

AlogP: 3.66

#Rotatable Bonds: 5

Polar Surface Area: 66.41

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.67

CX LogP: 3.36

CX LogD: 2.08

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.67

Np Likeness Score: -1.73

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays