SID14733473

ID: ALA1453890

Chembl Id: CHEMBL1453890

Cas Number: 852140-73-9

PubChem CID: 4580904

Max Phase: Preclinical

Molecular Formula: C19H21N3O

Molecular Weight: 307.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(NC(=O)NCc2ccc3c(c2)cc(C)n3C)c1

Standard InChI:  InChI=1S/C19H21N3O/c1-13-5-4-6-17(9-13)21-19(23)20-12-15-7-8-18-16(11-15)10-14(2)22(18)3/h4-11H,12H2,1-3H3,(H2,20,21,23)

Standard InChI Key:  SKXJUTLQYXPXGT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1453890

   1-[(1,2-Dimethylindol-5-yl)methyl]-3-(3-methylphenyl)urea

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: 307.40

Molecular Weight (Monoisotopic): 307.1685

AlogP: 4.12

#Rotatable Bonds: 3

Polar Surface Area: 46.06

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.56

CX Basic pKa: ┄

CX LogP: 3.86

CX LogD: 3.86

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.75

Np Likeness Score: -2.01

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays