1,3,4,6,8,10,11,13-Octahydroxy-2,5,9,12-tetramethyl-phenanthro[1,10,9,8-opqra]perylene-7,14-dione

ID: ALA89346

Chembl Id: CHEMBL89346

PubChem CID: 9915912

Max Phase: Preclinical

Molecular Formula: C32H20O10

Molecular Weight: 564.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(O)c2c(=O)c3c(O)c(C)c(O)c4c5c(O)c(C)c(O)c6c(=O)c7c(O)c(C)c(O)c8c(c1O)c2c(c34)c(c78)c65

Standard InChI:  InChI=1S/C32H20O10/c1-5-23(33)15-11-9-10-12-16(15)24(34)6(2)29(39)21(12)32(42)22-14(10)18(26(36)8(4)30(22)40)17-13(9)20(28(38)7(3)25(17)35)31(41)19(11)27(5)37/h33-40H,1-4H3

Standard InChI Key:  ZNGHFEFDMABYEB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA89346

   5,7,11,13,16,18,22,24-Octahydroxy-6,12,17,23-tetramethyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,21,23,25-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: 564.50

Molecular Weight (Monoisotopic): 564.1056

AlogP: 5.11

#Rotatable Bonds: ┄

Polar Surface Area: 195.98

Molecular Species: ACID

HBA: 10

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 10

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.39

CX Basic pKa: 3.38

CX LogP: 8.12

CX LogD: 6.39

Aromatic Rings: 8

Heavy Atoms: 42

QED Weighted: 0.09

Np Likeness Score: 0.46

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