ID: ALA196028

Max Phase: Preclinical

Molecular Formula: C13H11NOS

Molecular Weight: 229.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc2c3sc(=O)ccc3ccc2n1C

Standard InChI:  InChI=1S/C13H11NOS/c1-8-7-10-11(14(8)2)5-3-9-4-6-12(15)16-13(9)10/h3-7H,1-2H3

Standard InChI Key:  LCEIAFMDZYSWDE-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: 229.30

Molecular Weight (Monoisotopic): 229.0561

AlogP: 3.06

#Rotatable Bonds: 0

Polar Surface Area: 22.00

Molecular Species:

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.96

CX LogD: 2.96

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.58

Np Likeness Score: -0.74

References

1. Barraja P, Sciabica L, Diana P, Lauria A, Montalbano A, Almerico AM, Dattolo G, Cirrincione G, Disarò S, Basso G, Viola G, Dall'Acqua F..  (2005)  Synthesis and photochemotherapeutic activity of thiopyrano[2,3-e]indol-2-ones.,  15  (9): [PMID:15837311] [10.1016/j.bmcl.2005.03.016]

2. Barraja P, Diana P, Montalbano A, Carbone A, Cirrincione G, Viola G, Salvador A, Vedaldi D, Dall'acqua F..  (2008)  Thiopyrano[2,3-e]indol-2-ones: angelicin heteroanalogues with potent photoantiproliferative activity.,  16  (22): [PMID:18951030] [10.1016/j.bmc.2008.10.002]

Source

Source(1):

• Scientific Literature