9-(2-hydroxyethyl)-12-(isopropoxymethyl)-2,3,8,9-tetrahydro-1H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-1-one

ID: ALA4218417

Chembl Id: CHEMBL4218417

PubChem CID: 145968243

Max Phase: Preclinical

Molecular Formula: C26H25N3O3

Molecular Weight: 427.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)OCc1ccc2c(c1)c1c3c(c4c5ccccc5[nH]c4c1n2CCO)CNC3=O

Standard InChI:  InChI=1S/C26H25N3O3/c1-14(2)32-13-15-7-8-20-17(11-15)22-23-18(12-27-26(23)31)21-16-5-3-4-6-19(16)28-24(21)25(22)29(20)9-10-30/h3-8,11,14,28,30H,9-10,12-13H2,1-2H3,(H,27,31)

Standard InChI Key:  OCMCHCVNRKLMAQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4218417

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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: 427.50

Molecular Weight (Monoisotopic): 427.1896

AlogP: 4.59

#Rotatable Bonds: 5

Polar Surface Area: 79.28

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.38

CX Basic pKa:

CX LogP: 3.22

CX LogD: 3.22

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: 0.06

References

1. Siu M, Sengupta Ghosh A, Lewcock JW..  (2018)  Dual Leucine Zipper Kinase Inhibitors for the Treatment of Neurodegeneration.,  61  (18): [PMID:29863360] [10.1021/acs.jmedchem.8b00370]

Source

Source(1):

• Scientific Literature