ID: ALA2228321

Max Phase: Preclinical

Molecular Formula: C20H19ClN2O4S2

Molecular Weight: 450.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C(C)Sc1nc2cc(N3C(=O)C4=C(CCCC4)C3=O)c(Cl)cc2s1

Standard InChI:  InChI=1S/C20H19ClN2O4S2/c1-3-27-19(26)10(2)28-20-22-14-9-15(13(21)8-16(14)29-20)23-17(24)11-6-4-5-7-12(11)18(23)25/h8-10H,3-7H2,1-2H3

Standard InChI Key:  LUOFANMSYIPEQA-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: 450.97

Molecular Weight (Monoisotopic): 450.0475

AlogP: 4.74

#Rotatable Bonds: 5

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: 1.20

CX LogP: 4.76

CX LogD: 4.76

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.37

Np Likeness Score: -1.38

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