Sorazolon D2

ID: ALA3799474

Chembl Id: CHEMBL3799474

PubChem CID: 127047868

Max Phase: Preclinical

Molecular Formula: C15H15NO4

Molecular Weight: 273.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO[C@]1(C)c2[nH]c3ccccc3c2C(=O)C(=O)[C@@]1(C)O

Standard InChI:  InChI=1S/C15H15NO4/c1-14(19)13(18)11(17)10-8-6-4-5-7-9(8)16-12(10)15(14,2)20-3/h4-7,16,19H,1-3H3/t14-,15-/m1/s1

Standard InChI Key:  XDBOXJBUCNNICT-HUUCEWRRSA-N

Alternative Forms

1. Parent:

   

   ALA3799474

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Molecule Features

Natural Product: Yes

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: 273.29

Molecular Weight (Monoisotopic): 273.1001

AlogP: 1.55

#Rotatable Bonds: 1

Polar Surface Area: 79.39

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.19

CX Basic pKa:

CX LogP: 1.71

CX LogD: 1.71

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: 1.06

References

1. Karwehl S, Jansen R, Huch V, Stadler M..  (2016)  Sorazolons, Carbazole Alkaloids from Sorangium cellulosum Strain Soce375.,  79  (2): [PMID:26866461] [10.1021/acs.jnatprod.5b00997]

Source

Source(1):

• Scientific Literature