[11C]-5-hexyl-2-(o-tolyloxy)phenol

ID: ALA3633042

Chembl Id: CHEMBL3633042

PubChem CID: 122194937

Max Phase: Preclinical

Molecular Formula: C19H24O2

Molecular Weight: 284.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCc1ccc(Oc2ccccc2[11CH3])c(O)c1

Standard InChI:  InChI=1S/C19H24O2/c1-3-4-5-6-10-16-12-13-19(17(20)14-16)21-18-11-8-7-9-15(18)2/h7-9,11-14,20H,3-6,10H2,1-2H3/i2-1

Standard InChI Key:  KSWHNTPMGZKIOB-JVVVGQRLSA-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

Calculated Properties

Molecular Weight: 284.40

Molecular Weight (Monoisotopic): 284.1776

AlogP: 5.62

#Rotatable Bonds: 7

Polar Surface Area: 29.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.53

CX Basic pKa:

CX LogP: 6.42

CX LogD: 6.39

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.67

Np Likeness Score: 0.22

References

1. Wang H, Liu L, Lu Y, Pan P, Hooker JM, Fowler JS, Tonge PJ..  (2015)  Radiolabelling and positron emission tomography of PT70, a time-dependent inhibitor of InhA, the Mycobacterium tuberculosis enoyl-ACP reductase.,  25  (21): [PMID:26227776] [10.1016/j.bmcl.2015.07.019]

Source

Source(1):

• Scientific Literature