US8552202, Compound 7

ID: ALA3648403

Chembl Id: CHEMBL3648403

PubChem CID: 58101942

Max Phase: Preclinical

Molecular Formula: C22H26N6O4

Molecular Weight: 438.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N[C@H](C(=O)N1CC[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1cccc(-n2cnnn2)c1

Standard InChI:  InChI=1S/C22H26N6O4/c29-17-12-32-18-9-10-27(20(17)18)22(31)19(14-5-2-1-3-6-14)24-21(30)15-7-4-8-16(11-15)28-13-23-25-26-28/h4,7-8,11,13-14,18-20H,1-3,5-6,9-10,12H2,(H,24,30)/t18-,19+,20-/m1/s1

Standard InChI Key:  VHBCENDEKXXWEY-HSALFYBXSA-N

Alternative Forms

1. Parent:

   

   ALA3648403

   N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-3-(tetrazol-1-yl)benzamide

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: 438.49

Molecular Weight (Monoisotopic): 438.2016

AlogP: 0.91

#Rotatable Bonds: 5

Polar Surface Area: 119.31

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.15

CX LogD: 1.15

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.74

Np Likeness Score: -1.18

References

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

Source

Source(1):

• BindingDB Database