ID: ALA3357614

Max Phase: Preclinical

Molecular Formula: C26H25BrN6O5

Molecular Weight: 581.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@@H]1C[C@@H](C(=O)NC[C@@H]2CC(Br)=NO2)N(C(=O)OCc2cnc3ccccc3c2)C1)c1cccnc1

Standard InChI:  InChI=1S/C26H25BrN6O5/c27-23-10-20(38-32-23)13-30-25(35)22-9-19(31-24(34)18-5-3-7-28-12-18)14-33(22)26(36)37-15-16-8-17-4-1-2-6-21(17)29-11-16/h1-8,11-12,19-20,22H,9-10,13-15H2,(H,30,35)(H,31,34)/t19-,20+,22+/m1/s1

Standard InChI Key:  LIKRTBXKJIVNEN-URVUXULASA-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: 581.43

Molecular Weight (Monoisotopic): 580.1070

AlogP: 2.75

#Rotatable Bonds: 7

Polar Surface Area: 135.11

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.83

CX Basic pKa: 4.07

CX LogP: 1.31

CX LogD: 1.31

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.44

Np Likeness Score: -1.15

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