(E)-(2-(Hydroxymethyl)-5-oxo-4-(4-(p-tolylethynyl)benzylidene)tetrahydrofuran-2-yl)methyl 1-methyl-1H-indole-3-carboxylate

ID: ALA4069954

Chembl Id: CHEMBL4069954

PubChem CID: 137638899

Max Phase: Preclinical

Molecular Formula: C32H27NO5

Molecular Weight: 505.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C#Cc2ccc(/C=C3\CC(CO)(COC(=O)c4cn(C)c5ccccc45)OC3=O)cc2)cc1

Standard InChI:  InChI=1S/C32H27NO5/c1-22-7-9-23(10-8-22)11-12-24-13-15-25(16-14-24)17-26-18-32(20-34,38-30(26)35)21-37-31(36)28-19-33(2)29-6-4-3-5-27(28)29/h3-10,13-17,19,34H,18,20-21H2,1-2H3/b26-17+

Standard InChI Key:  OBNHABKOCPUFDD-YZSQISJMSA-N

Alternative Forms

1. Parent:

   

   ALA4069954

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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: 505.57

Molecular Weight (Monoisotopic): 505.1889

AlogP: 4.80

#Rotatable Bonds: 5

Polar Surface Area: 77.76

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.49

CX LogD: 6.49

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.24

Np Likeness Score: 0.04

References

1. Elhalem E, Donadío LG, Zhou X, Lewin NE, Garcia LC, Lai CC, Kelley JA, Peach ML, Blumberg PM, Comin MJ..  (2017)  Exploring the influence of indololactone structure on selectivity for binding to the C1 domains of PKCα, PKCε, and RasGRP.,  25  (12): [PMID:28392275] [10.1016/j.bmc.2017.03.022]

Source

Source(1):

• Scientific Literature