US8822448, 208

ID: ALA3671180

Chembl Id: CHEMBL3671180

PubChem CID: 136618972

Max Phase: Preclinical

Molecular Formula: C26H30F5N5O2

Molecular Weight: 539.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc2[nH]c(=O)c3cnn(C4CCC(F)(F)CC4)c3c2cc1C(=O)N1CCN(CCC(F)(F)F)[C@@H](C)C1

Standard InChI:  InChI=1S/C26H30F5N5O2/c1-15-11-21-19(12-18(15)24(38)35-10-9-34(16(2)14-35)8-7-26(29,30)31)22-20(23(37)33-21)13-32-36(22)17-3-5-25(27,28)6-4-17/h11-13,16-17H,3-10,14H2,1-2H3,(H,33,37)/t16-/m0/s1

Standard InChI Key:  OOALTPITXAHFOQ-INIZCTEOSA-N

Alternative Forms

1. Parent:

   

   ALA3671180

   ---

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: 539.55

Molecular Weight (Monoisotopic): 539.2320

AlogP: 5.04

#Rotatable Bonds: 4

Polar Surface Area: 74.23

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.39

CX LogP: 3.28

CX LogD: 3.24

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.47

Np Likeness Score: -1.24

References

1.  (2014)  Pyrazoloquinoline compound, 

Source

Source(1):

• BindingDB Database