ID: ALA468622

Max Phase: Preclinical

Molecular Formula: C8H11NO

Molecular Weight: 137.18

Molecule Type: Small molecule

Representations

Synonyms (1): (3-Methoxyphenyl)Methanamine
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1cccc(CN)c1

Standard InChI:  InChI=1S/C8H11NO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6,9H2,1H3

Standard InChI Key:  GRRIMVWABNHKBX-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: 137.18

Molecular Weight (Monoisotopic): 137.0841

AlogP: 1.15

#Rotatable Bonds: 2

Polar Surface Area: 35.25

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.22

CX LogP: 0.94

CX LogD: -0.86

Aromatic Rings: 1

Heavy Atoms: 10

QED Weighted: 0.66

Np Likeness Score: -0.53

References

1. Czaplewski LG, Collins I, Boyd EA, Brown D, East SP, Gardiner M, Fletcher R, Haydon DJ, Henstock V, Ingram P, Jones C, Noula C, Kennison L, Rockley C, Rose V, Thomaides-Brears HB, Ure R, Whittaker M, Stokes NR..  (2009)  Antibacterial alkoxybenzamide inhibitors of the essential bacterial cell division protein FtsZ.,  19  (2): [PMID:19064318] [10.1016/j.bmcl.2008.11.021]

2. Szücová L, Spíchal L, Dolezal K, Zatloukal M, Greplová J, Galuszka P, Krystof V, Voller J, Popa I, Massino FJ, Jørgensen JE, Strnad M..  (2009)  Synthesis, characterization and biological activity of ring-substituted 6-benzylamino-9-tetrahydropyran-2-yl and 9-tetrahydrofuran-2-ylpurine derivatives.,  17  (5): [PMID:19232496] [10.1016/j.bmc.2009.01.041]

Source

Source(1):

• Scientific Literature