oxosorbicillinol

ID: ALA456080

Chembl Id: CHEMBL456080

Max Phase: Preclinical

Molecular Formula: C14H16O5

Molecular Weight: 264.28

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Oxosorbicillinol

Canonical SMILES:  C/C=C/C=C/C(O)=C1\C(=O)C(C)=C(O)[C@@](C)(O)C1=O

Standard InChI:  InChI=1S/C14H16O5/c1-4-5-6-7-9(15)10-11(16)8(2)12(17)14(3,19)13(10)18/h4-7,15,17,19H,1-3H3/b5-4+,7-6+,10-9-/t14-/m1/s1

Standard InChI Key:  REQRRQKXUWRLQY-QKAXFWGASA-N

Alternative Forms

1. Parent:

   

   ALA456080

   OXOSORBICILLINOL

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: 264.28

Molecular Weight (Monoisotopic): 264.0998

AlogP: 1.67

#Rotatable Bonds: 2

Polar Surface Area: 94.83

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.50

CX Basic pKa:

CX LogP: 1.48

CX LogD: -4.17

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.31

Np Likeness Score: 2.25

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