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

ID: ALA4868715

Chembl Id: CHEMBL4868715

PubChem CID: 164625156

Max Phase: Preclinical

Molecular Formula: C22H19N3

Molecular Weight: 325.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccc(-c3cn(C)c4ccccc34)[nH]2)c2ccccc21

Standard InChI:  InChI=1S/C22H19N3/c1-24-13-17(15-7-3-5-9-21(15)24)19-11-12-20(23-19)18-14-25(2)22-10-6-4-8-16(18)22/h3-14,23H,1-2H3

Standard InChI Key:  HZCUGMFCQXSLTN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4868715

   ---

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: 325.42

Molecular Weight (Monoisotopic): 325.1579

AlogP: 5.33

#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: 4.83

CX LogD: 4.83

Aromatic Rings: 5

Heavy Atoms: 25

QED Weighted: 0.45

Np Likeness Score: -0.37

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