1,3,4,6,8,10,11,13-Octahydroxy-phenanthro[1,10,9,8-opqra]perylene-7,14-dione

ID: ALA89532

Chembl Id: CHEMBL89532

PubChem CID: 10436284

Max Phase: Preclinical

Molecular Formula: C28H12O10

Molecular Weight: 508.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2c(O)cc(O)c3c4c(O)cc(O)c5c(=O)c6c(O)cc(O)c7c8c(O)cc(O)c1c8c(c23)c(c54)c67

Standard InChI:  InChI=1S/C28H12O10/c29-5-1-9(33)17-21-13(5)14-6(30)2-11(35)19-22(14)26-24-16(8(32)4-12(36)20(24)28(19)38)15-7(31)3-10(34)18(27(17)37)23(15)25(21)26/h1-4,29-36H

Standard InChI Key:  LKAUISSMFREDQI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA89532

   5,7,11,13,16,18,22,24-Octahydroxyoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaene-9,20-dione

Molecule Features

Natural Product: No

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

Calculated Properties

Molecular Weight: 508.39

Molecular Weight (Monoisotopic): 508.0430

AlogP: 3.88

#Rotatable Bonds: ┄

Polar Surface Area: 195.98

Molecular Species: ACID

HBA: 10

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.96

CX Basic pKa: 3.38

CX LogP: 6.06

CX LogD: 3.24

Aromatic Rings: 8

Heavy Atoms: 38

QED Weighted: 0.11

Np Likeness Score: 0.54

References

1. Kraus GA, Zhang W, Carpenter S, Wannemuehler Y.  (1995)  The synthesis and biological evaluation of hypericin analogs,  5  (22): [10.1016/0960-894X(95)00458-6]

Source

Source(1):

• Scientific Literature