(+/-)-Isoflavipucine

ID: ALA4562550

Chembl Id: CHEMBL4562550

Cas Number: 61248-16-6

PubChem CID: 25263055

Max Phase: Preclinical

Molecular Formula: C12H15NO4

Molecular Weight: 237.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc2c(c(=O)[nH]1)OC(C(=O)CC(C)C)O2

Standard InChI:  InChI=1S/C12H15NO4/c1-6(2)4-8(14)12-16-9-5-7(3)13-11(15)10(9)17-12/h5-6,12H,4H2,1-3H3,(H,13,15)

Standard InChI Key:  VALUPXXLHSBISM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4562550

   Isoflavipucine

Molecule Features

Natural Product: Yes

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: 237.25

Molecular Weight (Monoisotopic): 237.1001

AlogP: 1.40

#Rotatable Bonds: 3

Polar Surface Area: 68.39

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.85

CX Basic pKa: ┄

CX LogP: 1.27

CX LogD: 1.27

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.86

Np Likeness Score: 0.20

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