ID: ALA5278865

Max Phase: Preclinical

Molecular Formula: C28H20Cl2O4

Molecular Weight: 491.37

Representations

Canonical SMILES:  Oc1ccc2c(c1)CCc1ccc(O)c(c1)-c1cc(cc(Cl)c1O)/C=C(/Cl)c1ccc-2c(O)c1

Standard InChI:  InChI=1S/C28H20Cl2O4/c29-24-11-16-10-23(28(34)25(30)12-16)22-9-15(2-8-26(22)32)1-3-17-13-19(31)5-7-20(17)21-6-4-18(24)14-27(21)33/h2,4-14,31-34H,1,3H2/b24-11+

Standard InChI Key:  CKMYJCBTJCAETK-BHGWPJFGSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 491.37

Molecular Weight (Monoisotopic): 490.0739

AlogP: 7.33

#Rotatable Bonds: 0

Polar Surface Area: 80.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.36

CX Basic pKa:

CX LogP: 7.71

CX LogD: 7.39

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.21

Np Likeness Score: 1.43

References

1. Asakawa Y, Ludwiczuk A..  (2018)  Chemical Constituents of Bryophytes: Structures and Biological Activity.,  81  (3): [PMID:29019405] [10.1021/acs.jnatprod.6b01046]

Source

Source(1):

• Scientific Literature