ID: ALA2071424

Max Phase: Preclinical

Molecular Formula: C22H24N2O2

Molecular Weight: 348.45

Molecule Type: Small molecule

Representations

Synonyms (1): Geranylphenazinediol
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC(C)=CCC/C(C)=C/Cc1ccc(O)c2nc3cccc(O)c3nc12

Standard InChI:  InChI=1S/C22H24N2O2/c1-14(2)6-4-7-15(3)10-11-16-12-13-19(26)22-20(16)24-21-17(23-22)8-5-9-18(21)25/h5-6,8-10,12-13,25-26H,4,7,11H2,1-3H3/b15-10+

Standard InChI Key:  KKTBUJKAFHLZPF-XNTDXEJSSA-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: 348.45

Molecular Weight (Monoisotopic): 348.1838

AlogP: 5.43

#Rotatable Bonds: 5

Polar Surface Area: 66.24

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.64

CX Basic pKa: 1.27

CX LogP: 5.84

CX LogD: 5.64

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.48

Np Likeness Score: 1.55

References

1. Ohlendorf B, Schulz D, Erhard A, Nagel K, Imhoff JF..  (2012)  Geranylphenazinediol, an acetylcholinesterase inhibitor produced by a Streptomyces species.,  75  (7): [PMID:22775474] [10.1021/np2009626]

Source

Source(1):

• Scientific Literature