ID: ALA3357601

Max Phase: Preclinical

Molecular Formula: C26H25BrN4O4

Molecular Weight: 537.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC[C@@H]1CC(Br)=NO1)[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)OCc1cnc2ccccc2c1

Standard InChI:  InChI=1S/C26H25BrN4O4/c27-24-12-21(35-30-24)14-29-25(32)23-11-20(18-6-2-1-3-7-18)15-31(23)26(33)34-16-17-10-19-8-4-5-9-22(19)28-13-17/h1-10,13,20-21,23H,11-12,14-16H2,(H,29,32)/t20-,21+,23+/m1/s1

Standard InChI Key:  VYCBFNILEZPKIZ-GIWBLDEGSA-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: 537.41

Molecular Weight (Monoisotopic): 536.1059

AlogP: 4.34

#Rotatable Bonds: 6

Polar Surface Area: 93.12

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.07

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.51

Np Likeness Score: -0.74

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