Latifoliaindole B

ID: ALA4459027

PubChem CID: 155526778

Max Phase: Preclinical

Molecular Formula: C19H16N2O3

Molecular Weight: 320.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(O)c1coc2c(=O)n3c(cc12)-c1[nH]c2ccccc2c1CC3

Standard InChI:  InChI=1S/C19H16N2O3/c1-10(22)14-9-24-18-13(14)8-16-17-12(6-7-21(16)19(18)23)11-4-2-3-5-15(11)20-17/h2-5,8-10,20,22H,6-7H2,1H3

Standard InChI Key:  ROKKVZCZBYYCSY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 28  0  0  0  0  0  0  0  0999 V2000
   28.2316   -4.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2305   -5.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9436   -5.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9418   -4.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6555   -4.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6557   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4400   -5.6229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4395   -4.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9249   -4.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5992   -3.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7735   -3.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0844   -4.1213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7413   -4.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2195   -5.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9059   -4.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2460   -3.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3863   -4.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0407   -5.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6486   -6.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3700   -5.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2077   -4.8108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5527   -6.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7967   -7.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2126   -7.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  9  1  0
  8  5  1  0
  8  9  2  0
  8 11  1  0
  9 13  1  0
 12 10  1  0
 10 11  1  0
 12 13  1  0
 12 15  1  0
 13 14  2  0
 14 18  1  0
 17 15  1  0
 15 16  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4459027

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 320.35

Molecular Weight (Monoisotopic): 320.1161

AlogP: 3.35

#Rotatable Bonds: 1

Polar Surface Area: 71.16

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.58

CX Basic pKa: ┄

CX LogP: 1.61

CX LogD: 1.61

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.56

Np Likeness Score: 0.53

References

1. Kezetas Bankeu JJ, Kenou Kagho DU, Fotsing Fongang YS, Kouipou Toghueo RM, Mba'ning BM, Tchouya Feuya GR, Boyom Fekam F, Tchouankeu JC, Ngouela SA, Sewald N, Lenta BN, Ali MS..  (2019)  Constituents from Nauclea latifolia with Anti-Haemophilus influenzae Type b Inhibitory Activities.,  82  (9): [PMID:31429278] [10.1021/acs.jnatprod.9b00463]

Source

Source(1):

• Scientific Literature