ID: ALA3360253

Max Phase: Preclinical

Molecular Formula: C19H21NO2

Molecular Weight: 295.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCc1ccc(Oc2ccccc2[11C]#N)c(O)c1

Standard InChI:  InChI=1S/C19H21NO2/c1-2-3-4-5-8-15-11-12-19(17(21)13-15)22-18-10-7-6-9-16(18)14-20/h6-7,9-13,21H,2-5,8H2,1H3/i14-1

Standard InChI Key:  RPZKERMNVCALKE-UMSOTBISSA-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: 295.38

Molecular Weight (Monoisotopic): 295.1572

AlogP: 5.18

#Rotatable Bonds: 7

Polar Surface Area: 53.25

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.12

CX Basic pKa:

CX LogP: 5.76

CX LogD: 5.69

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.72

Np Likeness Score: -0.11

References

1. Wang H, Lu Y, Liu L, Kim SW, Hooker JM, Fowler JS, Tonge PJ..  (2014)  Radiosynthesis and biological evaluation of a novel enoyl-ACP reductase inhibitor for Staphylococcus aureus.,  88  [PMID:25217335] [10.1016/j.ejmech.2014.09.008]

2. 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