(1E)-N-Hydroxy-2-{5-[(1E)-3-methylbuta-1,3-dien-1-yl]-1Hindol-3-yl}ethanimine

ID: ALA3259984

Chembl Id: CHEMBL3259984

PubChem CID: 86302582

Max Phase: Preclinical

Molecular Formula: C15H16N2O

Molecular Weight: 240.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C(C)/C=C/c1ccc2[nH]cc(C/C=N/O)c2c1

Standard InChI:  InChI=1S/C15H16N2O/c1-11(2)3-4-12-5-6-15-14(9-12)13(10-16-15)7-8-17-18/h3-6,8-10,16,18H,1,7H2,2H3/b4-3+,17-8+

Standard InChI Key:  AXIGXWXFKXWZDN-NKYNQIKBSA-N

Alternative Forms

1. Parent:

   

   ALA3259984

   (1E)-N-Hydroxy-2-{5-[(1E)-3-methylbuta-1,3-dien-1-yl]-1H-indol-3-yl}ethanimine

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: 240.31

Molecular Weight (Monoisotopic): 240.1263

AlogP: 3.76

#Rotatable Bonds: 4

Polar Surface Area: 48.38

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.30

CX Basic pKa: 2.77

CX LogP: 3.07

CX LogD: 3.07

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.36

Np Likeness Score: 1.28

References

1. Jansen R, Mohr KI, Bernecker S, Stadler M, Müller R..  (2014)  Indothiazinone, an indolyl thiazolyl ketone from a novel myxobacterium belonging to the Sorangiineae.,  77  (4): [PMID:24697522] [10.1021/np500144t]

Source

Source(1):

• Scientific Literature