SID7973728

ID: ALA1321401

Chembl Id: CHEMBL1321401

Cas Number: 118058-63-2

PubChem CID: 2298826

Max Phase: Preclinical

Molecular Formula: C13H17NO3

Molecular Weight: 235.28

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Butyl 4-Acetamidobenzoate | butyl 4-acetamidobenzoate|118058-63-2|Benzoic acid, 4-(acetylamino)-, butyl ester|MLS000109341|CBMicro_006809|CHEMBL1321401|HMS2298N04|SMSF0008372|AKOS003861816|CB09129|SMR000105285|benzoic acid,4-(acetylamino)-,butyl ester|BIM-0006786.P001|AB00098860-01|SR-01000221573|SR-01000221573-1

Canonical SMILES:  CCCCOC(=O)c1ccc(NC(C)=O)cc1

Standard InChI:  InChI=1S/C13H17NO3/c1-3-4-9-17-13(16)11-5-7-12(8-6-11)14-10(2)15/h5-8H,3-4,9H2,1-2H3,(H,14,15)

Standard InChI Key:  TYCZFKFSOQONBM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1321401

   Butyl 4-acetamidobenzoate

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: 235.28

Molecular Weight (Monoisotopic): 235.1208

AlogP: 2.60

#Rotatable Bonds: 5

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.58

CX Basic pKa: ┄

CX LogP: 2.54

CX LogD: 2.54

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.63

Np Likeness Score: -0.86

References

1. PubChem BioAssay data set, 

2. Kim HJ, Park M, Han YM, Kwon BM, Kim SH..  (2011)  Butamben derivatives enhance BMP-2-stimulated commitment of C2C12 cells into osteoblasts with induction of voltage-gated potassium channel expression.,  21  (24): [PMID:22041064] [10.1016/j.bmcl.2011.10.020]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays