(2-Butylbenzofuran-3-yl)(4-(3-(dimethylamino)propoxy)phenyl)methanone

ID: ALA4126951

Chembl Id: CHEMBL4126951

PubChem CID: 145962553

Max Phase: Preclinical

Molecular Formula: C24H29NO3

Molecular Weight: 379.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1oc2ccccc2c1C(=O)c1ccc(OCCCN(C)C)cc1

Standard InChI:  InChI=1S/C24H29NO3/c1-4-5-10-22-23(20-9-6-7-11-21(20)28-22)24(26)18-12-14-19(15-13-18)27-17-8-16-25(2)3/h6-7,9,11-15H,4-5,8,10,16-17H2,1-3H3

Standard InChI Key:  TXAGKIUQIJVRHA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4126951

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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: 379.50

Molecular Weight (Monoisotopic): 379.2147

AlogP: 5.34

#Rotatable Bonds: 10

Polar Surface Area: 42.68

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.56

CX LogP: 5.12

CX LogD: 3.94

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.35

Np Likeness Score: -0.29

References

1. Bhushan B, Erdmann A, Zhang Y, Belle R, Johannson C, Oppermann U, Hopkinson RJ, Schofield CJ, Kawamura A..  (2018)  Investigations on small molecule inhibitors targeting the histone H3K4 tri-methyllysine binding PHD-finger of JmjC histone demethylases.,  26  (11): [PMID:29764755] [10.1016/j.bmc.2018.03.030]

Source

Source(1):

• Scientific Literature