ID: ALA20004

Max Phase: Preclinical

Molecular Formula: C18H12BrN3O3S

Molecular Weight: 430.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)Cc1nn(Cc2nc3ccc(Br)cc3s2)c(=O)c2ccccc12

Standard InChI:  InChI=1S/C18H12BrN3O3S/c19-10-5-6-13-15(7-10)26-16(20-13)9-22-18(25)12-4-2-1-3-11(12)14(21-22)8-17(23)24/h1-7H,8-9H2,(H,23,24)

Standard InChI Key:  IFJLHPSUTVVIOI-UHFFFAOYSA-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: 430.28

Molecular Weight (Monoisotopic): 428.9783

AlogP: 3.44

#Rotatable Bonds: 4

Polar Surface Area: 85.08

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.99

CX Basic pKa: 2.45

CX LogP: 3.49

CX LogD: 0.47

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.54

Np Likeness Score: -1.83

References

1. Mylari BL, Larson ER, Beyer TA, Zembrowski WJ, Aldinger CE, Dee MF, Siegel TW, Singleton DH..  (1991)  Novel, potent aldose reductase inhibitors: 3,4-dihydro-4-oxo-3-[[5-(trifluoromethyl)-2-benzothiazolyl] methyl]-1-phthalazineacetic acid (zopolrestat) and congeners.,  34  (1): [PMID:1899452] [10.1021/jm00105a018]

Source

Source(1):

• Scientific Literature