ID: ALA1451886

Max Phase: Preclinical

Molecular Formula: C9H11NO2

Molecular Weight: 165.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCNc1ccccc1C(=O)O

Standard InChI:  InChI=1S/C9H11NO2/c1-2-10-8-6-4-3-5-7(8)9(11)12/h3-6,10H,2H2,1H3,(H,11,12)

Standard InChI Key:  SPEGUNZOHLFGCL-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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

Properties

Molecular Weight: 165.19

Molecular Weight (Monoisotopic): 165.0790

AlogP: 1.82

#Rotatable Bonds: 3

Polar Surface Area: 49.33

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.94

CX Basic pKa: 2.10

CX LogP: 2.11

CX LogD: -0.57

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.72

Np Likeness Score: -0.67

References

1. PubChem BioAssay data set, 

2. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of NIH NCI Diversity Set V,  [10.6019/CHEMBL4296182]

3. Srinivasan B, Zhou H, Mitra S, Skolnick J..  (2016)  Novel small molecule binders of human N-glycanase 1, a key player in the endoplasmic reticulum associated degradation pathway.,  24  (19): [PMID:27567076] [10.1016/j.bmc.2016.08.019]

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• CO-ADD antimicrobial screening data