ID: ALA491289

Max Phase: Preclinical

Molecular Formula: C14H17NO2

Molecular Weight: 231.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1C(CCN)c1ccco1

Standard InChI:  InChI=1S/C14H17NO2/c1-16-13-6-3-2-5-11(13)12(8-9-15)14-7-4-10-17-14/h2-7,10,12H,8-9,15H2,1H3

Standard InChI Key:  OTDIXAAZRDFVIV-UHFFFAOYSA-N

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

Properties

Molecular Weight: 231.29

Molecular Weight (Monoisotopic): 231.1259

AlogP: 2.77

#Rotatable Bonds: 5

Polar Surface Area: 48.39

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.03

CX LogP: 2.08

CX LogD: -0.41

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.86

Np Likeness Score: -0.53

References

1. Podust LM, von Kries JP, Eddine AN, Kim Y, Yermalitskaya LV, Kuehne R, Ouellet H, Warrier T, Alteköster M, Lee JS, Rademann J, Oschkinat H, Kaufmann SH, Waterman MR..  (2007)  Small-molecule scaffolds for CYP51 inhibitors identified by high-throughput screening and defined by X-ray crystallography.,  51  (11): [PMID:17846131] [10.1128/aac.00311-07]

Source

Source(1):

• Scientific Literature