2-(3-{3-[4-(1-Methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-indol-1-yl}-propyl)-isothiourea

ID: ALA6291

Chembl Id: CHEMBL6291

Max Phase: Preclinical

Molecular Formula: C25H23N5O2S

Molecular Weight: 457.56

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Ro-318220

Synonyms from Alternative Forms(1): Ro-318220

Canonical SMILES:  Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21

Standard InChI:  InChI=1S/C25H23N5O2S/c1-29-13-17(15-7-2-4-9-19(15)29)21-22(24(32)28-23(21)31)18-14-30(11-6-12-33-25(26)27)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H3,26,27)(H,28,31,32)

Standard InChI Key:  DSXXEELGXBCYNQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA6291

   BISINDOLYLMALEIMIDE IX

2. Alternative Forms:

   

   ALA6291

   Ro 31-8220 Mesylate

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

Calculated Properties

Molecular Weight: 457.56

Molecular Weight (Monoisotopic): 457.1572

AlogP: 3.72

#Rotatable Bonds: 6

Polar Surface Area: 105.90

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.66

CX Basic pKa: 10.64

CX LogP: 2.55

CX LogD: 1.22

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.18

Np Likeness Score: -0.63

References

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Source

Source(5):

• Scientific Literature
• PubChem BioAssays
• Patent Bioactivity Data
• SARS-CoV-2 Screening Data 2020-21
• Fraunhofer HDAC6