(2E)-2-[(5-hydroxy-1H-indol-3-yl)methylene]-N'-pentylhydrazinecarboximidamide

ID: ALA6621

Chembl Id: CHEMBL6621

PubChem CID: 135410312

Max Phase: Preclinical

Molecular Formula: C15H21N5O

Molecular Weight: 287.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(O)cc12

Standard InChI:  InChI=1S/C15H21N5O/c1-2-3-4-7-17-15(16)20-19-10-11-9-18-14-6-5-12(21)8-13(11)14/h5-6,8-10,18,21H,2-4,7H2,1H3,(H3,16,17,20)/b19-10+

Standard InChI Key:  XOIKMYVDZKDZFH-VXLYETTFSA-N

Alternative Forms

1. Parent:

   

   ALA6621

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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: 287.37

Molecular Weight (Monoisotopic): 287.1746

AlogP: 2.51

#Rotatable Bonds: 6

Polar Surface Area: 96.29

Molecular Species: BASE

HBA: 3

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.57

CX Basic pKa: 8.52

CX LogP: 2.58

CX LogD: 1.66

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.24

Np Likeness Score: -0.18

References

1. Buchheit KH, Gamse R, Giger R, Hoyer D, Klein F, Klöppner E, Pfannkuche HJ, Mattes H..  (1995)  The serotonin 5-HT4 receptor. 2. Structure-activity studies of the indole carbazimidamide class of agonists.,  38  (13): [PMID:7608899] [10.1021/jm00013a010]

2. Langlois M, Fischmeister R..  (2003)  5-HT4 receptor ligands: applications and new prospects.,  46  (3): [PMID:12540230] [10.1021/jm020099f]

Source

Source(1):

• Scientific Literature