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

ID: ALA89907

Chembl Id: CHEMBL89907

PubChem CID: 10369916

Max Phase: Preclinical

Molecular Formula: C30H16O10

Molecular Weight: 536.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(OC)c8c1c2c(c34)c(c65)c78

Standard InChI:  InChI=1S/C30H16O10/c1-39-13-5-11(35)19-25-21(13)22-14(40-2)6-12(36)20-26(22)28-24-16(8(32)4-10(34)18(24)30(20)38)15-7(31)3-9(33)17(29(19)37)23(15)27(25)28/h3-6,31-36H,1-2H3

Standard InChI Key:  REFOANMAYALWLQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA89907

   5,7,11,18,22,24-Hexahydroxy-13,16-dimethoxyoctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,7,10(28),11,13,15,17,19(27),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: 536.45

Molecular Weight (Monoisotopic): 536.0743

AlogP: 4.48

#Rotatable Bonds: 2

Polar Surface Area: 173.98

Molecular Species: NEUTRAL

HBA: 10

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.61

CX Basic pKa: 3.38

CX LogP: 6.36

CX LogD: 4.95

Aromatic Rings: 8

Heavy Atoms: 40

QED Weighted: 0.14

Np Likeness Score: 0.71

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