ID: ALA3357631

Max Phase: Preclinical

Molecular Formula: C21H23BrN4O4

Molecular Weight: 475.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](OC(=O)N1CCC[C@@H]1C(=O)NC[C@@H]1CC(Br)=NO1)c1cnc2ccccc2c1

Standard InChI:  InChI=1S/C21H23BrN4O4/c1-13(15-9-14-5-2-3-6-17(14)23-11-15)29-21(28)26-8-4-7-18(26)20(27)24-12-16-10-19(22)25-30-16/h2-3,5-6,9,11,13,16,18H,4,7-8,10,12H2,1H3,(H,24,27)/t13-,16-,18+/m0/s1

Standard InChI Key:  DTOOTFJFKUTADX-QANKJYHBSA-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: 475.34

Molecular Weight (Monoisotopic): 474.0903

AlogP: 3.51

#Rotatable Bonds: 5

Polar Surface Area: 93.12

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: 4.05

CX LogP: 2.52

CX LogD: 2.52

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.71

Np Likeness Score: -1.07

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