ID: ALA20440

Max Phase: Preclinical

Molecular Formula: C18H12FN3O3S

Molecular Weight: 369.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)Cc1nn(Cc2nc3ccccc3s2)c(=O)c2c(F)cccc12

Standard InChI:  InChI=1S/C18H12FN3O3S/c19-11-5-3-4-10-13(8-16(23)24)21-22(18(25)17(10)11)9-15-20-12-6-1-2-7-14(12)26-15/h1-7H,8-9H2,(H,23,24)

Standard InChI Key:  LBKGISZTPYHDRI-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: 369.38

Molecular Weight (Monoisotopic): 369.0583

AlogP: 2.82

#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: 4.02

CX Basic pKa: 2.51

CX LogP: 2.85

CX LogD: -0.13

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: -1.87

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