ID: ALA464564

Max Phase: Preclinical

Molecular Formula: C28H34O8

Molecular Weight: 498.57

Molecule Type: Small molecule

Representations

Synonyms (1): Bisvertinoquinol
Synonyms from Alternative Forms(1):

Canonical SMILES:  C/C=C/C=C/C(O)=C1/C(=O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1[C@H]1[C@]2(C(=O)CC/C=C/C)C(=O)C(C)=C(O)[C@@]1(C)O

Standard InChI:  InChI=1S/C28H34O8/c1-7-9-11-13-16(29)18-19-20-27(6,36)21(31)15(3)22(32)28(20,17(30)14-12-10-8-2)25(4,23(18)33)24(34)26(19,5)35/h7-11,13,19-20,29,31,35-36H,12,14H2,1-6H3/b9-7+,10-8+,13-11+,18-16-/t19-,20-,25-,26+,27+,28-/m1/s1

Standard InChI Key:  ZXWVVZIMJSPORF-QOXNXBNCSA-N

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

Properties

Molecular Weight: 498.57

Molecular Weight (Monoisotopic): 498.2254

AlogP: 3.16

#Rotatable Bonds: 6

Polar Surface Area: 149.20

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.61

CX Basic pKa:

CX LogP: 3.28

CX LogD: -0.06

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.14

Np Likeness Score: 2.20

References

1. Maskey RP, Grün-Wollny I, Laatsch H..  (2005)  Sorbicillin analogues and related dimeric compounds from Penicillium notatum.,  68  (6): [PMID:15974609] [10.1021/np040137t]

Source

Source(1):

• Scientific Literature