2,2'-dimethyl-6,6'-diphenyl-6,6',7,7'-tetrahydro-1H,1'H-2,3'-biindole-3,4,4'(2H,5H,5'H)-trione

ID: ALA3634037

Chembl Id: CHEMBL3634037

PubChem CID: 136845708

Max Phase: Preclinical

Molecular Formula: C30H28N2O3

Molecular Weight: 464.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1[nH]c2c(c1C1(C)NC3=C(C(=O)CC(c4ccccc4)C3)C1=O)C(=O)CC(c1ccccc1)C2

Standard InChI:  InChI=1S/C30H28N2O3/c1-17-28(26-22(31-17)13-20(15-24(26)33)18-9-5-3-6-10-18)30(2)29(35)27-23(32-30)14-21(16-25(27)34)19-11-7-4-8-12-19/h3-12,20-21,31-32H,13-16H2,1-2H3

Standard InChI Key:  YVWLDFHLGQRPSC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3634037

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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: 464.57

Molecular Weight (Monoisotopic): 464.2100

AlogP: 5.02

#Rotatable Bonds: 3

Polar Surface Area: 79.03

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.64

CX LogD: 4.64

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.53

Np Likeness Score: 0.04

References

1. Rescifina A, Scala A, Sciortino MT, Colao I, Siracusano G, Mazzaglia A, Chiacchio U, Grassi G.  (2015)  Decorated 6,6,7,7-tetrahydro-1H,1H-2,3-biindole scaffold as promising candidate for recognition of the CDK2 allosteric site,  6  (2): [10.1039/C4MD00364K]

Source

Source(1):

• Scientific Literature