N-(2-hydroxy-5-methylphenyl)-3-phenylpropanamide

ID: ALA4581284

Cas Number: 393121-74-9

PubChem CID: 882909

Product Number: A288526, Order Now?

Max Phase: Preclinical

Molecular Formula: C16H17NO2

Molecular Weight: 255.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(O)c(NC(=O)CCc2ccccc2)c1

Standard InChI:  InChI=1S/C16H17NO2/c1-12-7-9-15(18)14(11-12)17-16(19)10-8-13-5-3-2-4-6-13/h2-7,9,11,18H,8,10H2,1H3,(H,17,19)

Standard InChI Key:  AWHLTHOHBAGPMY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4790   -3.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779   -4.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   -4.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956   -4.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -3.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1842   -3.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989   -3.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3082   -3.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143   -3.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7236   -3.4815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113   -2.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4298   -3.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1350   -3.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8407   -3.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8380   -2.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1238   -1.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4211   -2.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1362   -4.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1179   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 13 18  1  0
 16 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4581284

   AA 147

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 255.32

Molecular Weight (Monoisotopic): 255.1259

AlogP: 3.27

#Rotatable Bonds: 4

Polar Surface Area: 49.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.14

CX Basic pKa: ┄

CX LogP: 3.70

CX LogD: 3.69

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.82

Np Likeness Score: -0.94

References

1. Palmer JE, Brietske BM, Bate TC, Blackwood EA, Garg M, Glembotski CC, Cooley CB..  (2020)  Reactive Oxygen Species (ROS)-Activatable Prodrug for Selective Activation of ATF6 after Ischemia/Reperfusion Injury.,  11  (3): [PMID:32184959] [10.1021/acsmedchemlett.9b00299]

Source

Source(1):

• Scientific Literature