8-deoxoantidesmone

ID: ALA3799300

Chembl Id: CHEMBL3799300

PubChem CID: 127047093

Max Phase: Preclinical

Molecular Formula: C18H29NO2

Molecular Weight: 291.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCC[C@@H]1CCCc2[nH]cc(OC)c(=O)c21

Standard InChI:  InChI=1S/C18H29NO2/c1-3-4-5-6-7-8-10-14-11-9-12-15-17(14)18(20)16(21-2)13-19-15/h13-14H,3-12H2,1-2H3,(H,19,20)/t14-/m1/s1

Standard InChI Key:  QQZOGIKRDRFDSY-CQSZACIVSA-N

Alternative Forms

1. Parent:

   

   ALA3799300

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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: 291.44

Molecular Weight (Monoisotopic): 291.2198

AlogP: 4.55

#Rotatable Bonds: 8

Polar Surface Area: 42.09

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.48

CX Basic pKa:

CX LogP: 4.64

CX LogD: 4.64

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.71

Np Likeness Score: 0.56

References

1. Cretton S, Dorsaz S, Azzollini A, Favre-Godal Q, Marcourt L, Ebrahimi SN, Voinesco F, Michellod E, Sanglard D, Gindro K, Wolfender JL, Cuendet M, Christen P..  (2016)  Antifungal Quinoline Alkaloids from Waltheria indica.,  79  (2): [PMID:26848627] [10.1021/acs.jnatprod.5b00896]

Source

Source(1):

• Scientific Literature