ID: ALA2228331

Max Phase: Preclinical

Molecular Formula: C18H15FN2O4S2

Molecular Weight: 406.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)CSc1nc2cc(N3C(=O)C4=C(CCCC4)C3=O)c(F)cc2s1

Standard InChI:  InChI=1S/C18H15FN2O4S2/c1-25-15(22)8-26-18-20-12-7-13(11(19)6-14(12)27-18)21-16(23)9-4-2-3-5-10(9)17(21)24/h6-7H,2-5,8H2,1H3

Standard InChI Key:  LUSFSIFBMLTRTR-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: 406.46

Molecular Weight (Monoisotopic): 406.0457

AlogP: 3.44

#Rotatable Bonds: 4

Polar Surface Area: 76.57

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.22

CX LogP: 3.37

CX LogD: 3.37

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.44

Np Likeness Score: -1.42

References

1. Jiang LL, Zuo Y, Wang ZF, Tan Y, Wu QY, Xi Z, Yang GF..  (2011)  Design and syntheses of novel N-(benzothiazol-5-yl)-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione and N-(benzothiazol-5-yl)isoindoline-1,3-dione as potent protoporphyrinogen oxidase inhibitors.,  59  (11): [PMID:21517076] [10.1021/jf200616y]

Source

Source(1):

• Scientific Literature