US8552202, Example 3

ID: ALA3648410

Chembl Id: CHEMBL3648410

PubChem CID: 44230381

Max Phase: Preclinical

Molecular Formula: C24H29ClN6O4

Molecular Weight: 500.99

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CCC([C@H](NC(=O)c2cccc(-n3cnnn3)c2)C(=O)N2C[C@H](Cl)[C@H]3OCC(=O)[C@H]32)CC1

Standard InChI:  InChI=1S/C24H29ClN6O4/c1-24(2)8-6-14(7-9-24)19(23(34)30-11-17(25)21-20(30)18(32)12-35-21)27-22(33)15-4-3-5-16(10-15)31-13-26-28-29-31/h3-5,10,13-14,17,19-21H,6-9,11-12H2,1-2H3,(H,27,33)/t17-,19-,20+,21+/m0/s1

Standard InChI Key:  CCMWMJVCRVOQCI-MJUUVYJYSA-N

Alternative Forms

1. Parent:

   

   ALA3648410

   US8552202, Example 3

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: 500.99

Molecular Weight (Monoisotopic): 500.1939

AlogP: 1.76

#Rotatable Bonds: 5

Polar Surface Area: 119.31

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.40

CX LogD: 2.40

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.62

Np Likeness Score: -0.82

References

1.  (2013)  Furo[3, 2-B] pyrrol-3-ones as cathespin S inhibitors, 

Source

Source(1):

• BindingDB Database