ID: ALA2228320

Max Phase: Preclinical

Molecular Formula: C21H21ClN2O4S2

Molecular Weight: 465.00

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H21ClN2O4S2/c1-4-28-19(27)21(2,3)30-20-23-14-10-15(13(22)9-16(14)29-20)24-17(25)11-7-5-6-8-12(11)18(24)26/h9-10H,4-8H2,1-3H3

Standard InChI Key:  LOQSCWVMMKHKFD-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: 465.00

Molecular Weight (Monoisotopic): 464.0631

AlogP: 5.13

#Rotatable Bonds: 5

Polar Surface Area: 76.57

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.20

CX LogP: 5.19

CX LogD: 5.19

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.35

Np Likeness Score: -0.98

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