US8822448, 214

ID: ALA3671185

Chembl Id: CHEMBL3671185

PubChem CID: 136618977

Max Phase: Preclinical

Molecular Formula: C30H36N6O2

Molecular Weight: 512.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CCN(C(=O)c2cc3c(cc2C)[nH]c(=O)c2cnn(C4CCN(C)CC4)c23)C[C@@H]1c1ccccc1

Standard InChI:  InChI=1S/C30H36N6O2/c1-4-34-14-15-35(19-27(34)21-8-6-5-7-9-21)30(38)23-17-24-26(16-20(23)2)32-29(37)25-18-31-36(28(24)25)22-10-12-33(3)13-11-22/h5-9,16-18,22,27H,4,10-15,19H2,1-3H3,(H,32,37)/t27-/m1/s1

Standard InChI Key:  DHLRFIVAMVEFBF-HHHXNRCGSA-N

Alternative Forms

1. Parent:

   

   ALA3671185

   ---

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: 512.66

Molecular Weight (Monoisotopic): 512.2900

AlogP: 3.97

#Rotatable Bonds: 4

Polar Surface Area: 77.47

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.97

CX LogP: 2.91

CX LogD: 1.17

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.45

Np Likeness Score: -1.21

References

1.  (2014)  Pyrazoloquinoline compound, 

Source

Source(1):

• BindingDB Database