ID: ALA3648412

Max Phase: Preclinical

Molecular Formula: C24H27ClN4O4

Molecular Weight: 470.96

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@H](C(=O)N1C[C@@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1cccc(-n2ccnc2)c1

Standard InChI:  InChI=1S/C24H27ClN4O4/c25-18-12-29(21-19(30)13-33-22(18)21)24(32)20(15-5-2-1-3-6-15)27-23(31)16-7-4-8-17(11-16)28-10-9-26-14-28/h4,7-11,14-15,18,20-22H,1-3,5-6,12-13H2,(H,27,31)/t18-,20+,21-,22-/m1/s1

Standard InChI Key:  JPQIXMPQVCDFBY-FVTFTPSCSA-N

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

Properties

Molecular Weight: 470.96

Molecular Weight (Monoisotopic): 470.1721

AlogP: 2.34

#Rotatable Bonds: 5

Polar Surface Area: 93.53

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.05

CX LogP: 2.54

CX LogD: 2.53

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.68

Np Likeness Score: -0.80

References

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

Source

Source(1):

• BindingDB Database