ID: ALA4285759

Max Phase: Preclinical

Molecular Formula: C18H14O4

Molecular Weight: 294.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc2c1ccc1c3c(c(=O)oc(=O)c12)[C@@H](C)CO3

Standard InChI:  InChI=1S/C18H14O4/c1-9-4-3-5-12-11(9)6-7-13-15(12)18(20)22-17(19)14-10(2)8-21-16(13)14/h3-7,10H,8H2,1-2H3/t10-/m0/s1

Standard InChI Key:  LQZYROWRGCEIKS-JTQLQIEISA-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: 294.31

Molecular Weight (Monoisotopic): 294.0892

AlogP: 3.11

#Rotatable Bonds: 0

Polar Surface Area: 56.51

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.08

CX LogD: 3.08

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.64

Np Likeness Score: 1.17

References

1. Hatfield MJ, Binder RJ, Gannon R, Fratt EM, Bowling J, Potter PM..  (2018)  Potent, Irreversible Inhibition of Human Carboxylesterases by Tanshinone Anhydrides Isolated from Salvia miltiorrhiza ("Danshen").,  81  (11): [PMID:30351923] [10.1021/acs.jnatprod.8b00378]

Source

Source(1):

• Scientific Literature