ID: ALA3357605

Max Phase: Preclinical

Molecular Formula: C26H25BrN4O5

Molecular Weight: 553.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC[C@@H]1CC(Br)=NO1)[C@@H]1C[C@@H](c2ccc(O)cc2)CN1C(=O)OCc1cnc2ccccc2c1

Standard InChI:  InChI=1S/C26H25BrN4O5/c27-24-11-21(36-30-24)13-29-25(33)23-10-19(17-5-7-20(32)8-6-17)14-31(23)26(34)35-15-16-9-18-3-1-2-4-22(18)28-12-16/h1-9,12,19,21,23,32H,10-11,13-15H2,(H,29,33)/t19-,21+,23+/m1/s1

Standard InChI Key:  OEZJXQHNWLWBMV-NWSQWKLXSA-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: 553.41

Molecular Weight (Monoisotopic): 552.1008

AlogP: 4.05

#Rotatable Bonds: 6

Polar Surface Area: 113.35

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.50

CX Basic pKa: 4.07

CX LogP: 3.30

CX LogD: 3.30

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.48

Np Likeness Score: -0.56

References

1. Klöck C, Herrera Z, Albertelli M, Khosla C..  (2014)  Discovery of potent and specific dihydroisoxazole inhibitors of human transglutaminase 2.,  57  (21): [PMID:25333388] [10.1021/jm501145a]

Source

Source(1):

• Scientific Literature