2,5-bis(1,5-dimethyl-1H-indol-3-yl)-1H-pyrrole

ID: ALA4863461

Chembl Id: CHEMBL4863461

PubChem CID: 164619156

Max Phase: Preclinical

Molecular Formula: C24H23N3

Molecular Weight: 353.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)c(-c1ccc(-c3cn(C)c4ccc(C)cc34)[nH]1)cn2C

Standard InChI:  InChI=1S/C24H23N3/c1-15-5-9-23-17(11-15)19(13-26(23)3)21-7-8-22(25-21)20-14-27(4)24-10-6-16(2)12-18(20)24/h5-14,25H,1-4H3

Standard InChI Key:  DSPFGCMMWAPMJF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4863461

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 353.47

Molecular Weight (Monoisotopic): 353.1892

AlogP: 5.95

#Rotatable Bonds: 2

Polar Surface Area: 25.65

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.86

CX LogD: 5.86

Aromatic Rings: 5

Heavy Atoms: 27

QED Weighted: 0.41

Np Likeness Score: -0.41

References

1. Zhou S, Huang G, Chen G..  (2021)  Synthesis and anti-tumor activity of marine alkaloids.,  41  [PMID:33831559] [10.1016/j.bmcl.2021.128009]

Source

Source(1):

• Scientific Literature