ID: ALA4292835

Max Phase: Preclinical

Molecular Formula: C36H32Cl2O10

Molecular Weight: 695.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(c(O)c1Cl)C(=O)c1c(O)cc(C[C@H](C)O)cc1[C@@H]2[C@H]1c2cc(C[C@H](C)O)cc(O)c2C(=O)c2c1cc(OC)c(Cl)c2O

Standard InChI:  InChI=1S/C36H32Cl2O10/c1-13(39)5-15-7-17-25(19-11-23(47-3)31(37)35(45)29(19)33(43)27(17)21(41)9-15)26-18-8-16(6-14(2)40)10-22(42)28(18)34(44)30-20(26)12-24(48-4)32(38)36(30)46/h7-14,25-26,39-42,45-46H,5-6H2,1-4H3/t13-,14-,25-,26-/m0/s1

Standard InChI Key:  KEWBBYQPPLDYMS-YHEDSQBISA-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: 695.55

Molecular Weight (Monoisotopic): 694.1373

AlogP: 5.73

#Rotatable Bonds: 7

Polar Surface Area: 173.98

Molecular Species: NEUTRAL

HBA: 10

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.95

CX Basic pKa:

CX LogP: 8.48

CX LogD: 7.70

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.14

Np Likeness Score: 0.87

References

1. Mandelare PE, Adpressa DA, Kaweesa EN, Zakharov LN, Loesgen S..  (2018)  Coculture of Two Developmental Stages of a Marine-Derived Aspergillus alliaceus Results in the Production of the Cytotoxic Bianthrone Allianthrone A.,  81  (4): [PMID:29517220] [10.1021/acs.jnatprod.8b00024]

Source

Source(1):

• Scientific Literature