SID49734932

ID: ALA1334670

Chembl Id: CHEMBL1334670

PubChem CID: 5052536

Max Phase: Preclinical

Molecular Formula: C27H24N4O6

Molecular Weight: 500.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CCCNc1cc(N2CCN(C(=O)c3ccco3)CC2)c2noc3c2c1C(=O)c1ccccc1-3

Standard InChI:  InChI=1S/C27H24N4O6/c32-21(33)8-3-9-28-18-15-19(30-10-12-31(13-11-30)27(35)20-7-4-14-36-20)24-23-22(18)25(34)16-5-1-2-6-17(16)26(23)37-29-24/h1-2,4-7,14-15,28H,3,8-13H2,(H,32,33)

Standard InChI Key:  NNRNOBWREPANOV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1334670

   4-({3-[4-(2-Furylcarbonyl)piperazino]-6-oxo-6H-anthra[1,9-CD]isoxazol-5-YL}amino)butanoic acid

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: 500.51

Molecular Weight (Monoisotopic): 500.1696

AlogP: 3.87

#Rotatable Bonds: 7

Polar Surface Area: 129.12

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.46

CX Basic pKa: 2.50

CX LogP: 2.85

CX LogD: 0.14

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: -1.15

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays