(+/-)-Phenylflavipucine

ID: ALA4467418

Chembl Id: CHEMBL4467418

PubChem CID: 155532430

Max Phase: Preclinical

Molecular Formula: C18H19NO4

Molecular Weight: 313.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)CC(=O)[C@@H]1O[C@@]12C(=O)C=C(Cc1ccccc1)NC2=O

Standard InChI:  InChI=1S/C18H19NO4/c1-11(2)8-14(20)16-18(23-16)15(21)10-13(19-17(18)22)9-12-6-4-3-5-7-12/h3-7,10-11,16H,8-9H2,1-2H3,(H,19,22)/t16-,18-/m0/s1

Standard InChI Key:  BUYODBMGTBUITF-WMZOPIPTSA-N

Alternative Forms

1. Parent:

   

   ALA4467418

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 313.35

Molecular Weight (Monoisotopic): 313.1314

AlogP: 1.56

#Rotatable Bonds: 5

Polar Surface Area: 75.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.48

CX Basic pKa: ┄

CX LogP: 2.58

CX LogD: 2.58

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.66

Np Likeness Score: 0.73

References

1. Kusakabe Y, Mizutani S, Kamo S, Yoshimoto T, Tomoshige S, Kawasaki T, Takasawa R, Tsubaki K, Kuramochi K..  (2019)  Synthesis, antibacterial and cytotoxic evaluation of flavipucine and its derivatives.,  29  (11): [PMID:30935798] [10.1016/j.bmcl.2019.03.034]

Source

Source(1):

• Scientific Literature