ID: ALA3945053

Max Phase: Preclinical

Molecular Formula: C26H30FN3O7

Molecular Weight: 515.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1F

Standard InChI:  InChI=1S/C26H30FN3O7/c1-15(28-24(35)25(36)29-18-11-7-5-9-16(18)26(2,3)4)23(34)30-19(13-22(32)33)20(31)14-37-21-12-8-6-10-17(21)27/h5-12,15,19H,13-14H2,1-4H3,(H,28,35)(H,29,36)(H,30,34)(H,32,33)/t15-,19-/m0/s1

Standard InChI Key:  DCKBIXRXOAUIHS-KXBFYZLASA-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: 515.54

Molecular Weight (Monoisotopic): 515.2068

AlogP: 2.17

#Rotatable Bonds: 10

Polar Surface Area: 150.90

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.85

CX Basic pKa:

CX LogP: 2.99

CX LogD: -0.25

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.35

Np Likeness Score: -1.05

References

1.  (2007)  C-terminal modified oxamyl dipeptides as inhibitors of the ICE/ced-3 family of cysteine proteases, 

Source

Source(1):

• Patent Bioactivity Data