Oteromycin

ID: ALA524269

PubChem CID: 44583725

Max Phase: Preclinical

Molecular Formula: C32H41NO3

Molecular Weight: 487.68

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Oteromycin | Oteromycin|CHEMBL524269|BDBM50269176

Canonical SMILES:  C/C=C(C)/C=C(\C)[C@H]1C(C)=C[C@@]2(C)C[C@@H](C)CC[C@@H]2[C@H]1C(=O)C1=CC(O)(Cc2ccccc2)NC1=O

Standard InChI:  InChI=1S/C32H41NO3/c1-7-20(2)15-22(4)27-23(5)17-31(6)16-21(3)13-14-26(31)28(27)29(34)25-19-32(36,33-30(25)35)18-24-11-9-8-10-12-24/h7-12,15,17,19,21,26-28,36H,13-14,16,18H2,1-6H3,(H,33,35)/b20-7+,22-15+/t21-,26+,27-,28+,31+,32?/m0/s1

Standard InChI Key:  LERBUEGMFSDFOI-KISHBQHMSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA524269

   OTEROMYCIN

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: 487.68

Molecular Weight (Monoisotopic): 487.3086

AlogP: 6.09

#Rotatable Bonds: 6

Polar Surface Area: 66.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.89

CX Basic pKa: ┄

CX LogP: 6.56

CX LogD: 6.56

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: 2.05

References

1. Suzuki S, Hosoe T, Nozawa K, Kawai K, Yaguchi T, Udagawa S..  (2000)  Antifungal substances against pathogenic fungi, talaroconvolutins, from talaromyces convolutus.,  63  (6): [PMID:10869198] [10.1021/np990371x]

Source

Source(1):

• Scientific Literature