ID: ALA80941

Max Phase: Preclinical

Molecular Formula: C15H14O6

Molecular Weight: 290.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)C(O)C2

Standard InChI:  InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13?,15-/m1/s1

Standard InChI Key:  PFTAWBLQPZVEMU-AWKYBWMHSA-N

Molecule Features

Natural Product: Yes

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: 290.27

Molecular Weight (Monoisotopic): 290.0790

AlogP: 1.55

#Rotatable Bonds: 1

Polar Surface Area: 110.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.00

CX Basic pKa:

CX LogP: 1.80

CX LogD: 1.78

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.51

Np Likeness Score: 2.30

References

1. Kashiwada Y, Nonaka G, Nishioka I, Ballas LM, Jiang JB, Janzen WP, Lee K.  (1992)  Tannins as selective inhibitors of protein kinase C,  2  (3): [10.1016/S0960-894X(01)81072-6]

2. Rathod B, Chak S, Patel S, Shard A..  (2021)  Tumor pyruvate kinase M2 modulators: a comprehensive account of activators and inhibitors as anticancer agents.,  12  (7.0): [PMID:34355179] [10.1039/D1MD00045D]

Source

Source(1):

• Scientific Literature