(E)-N-(3-(2-amino-1H-imidazol-4-yl)allyl)-4,5-dichloro-1H-pyrrole-2-carboxamide

ID: ALA4207745

Chembl Id: CHEMBL4207745

PubChem CID: 102597975

Max Phase: Preclinical

Molecular Formula: C11H11Cl2N5O

Molecular Weight: 300.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc(/C=C/CNC(=O)c2cc(Cl)c(Cl)[nH]2)c[nH]1

Standard InChI:  InChI=1S/C11H11Cl2N5O/c12-7-4-8(18-9(7)13)10(19)15-3-1-2-6-5-16-11(14)17-6/h1-2,4-5,18H,3H2,(H,15,19)(H3,14,16,17)/b2-1+

Standard InChI Key:  MYEOSEFRVAPSCL-OWOJBTEDSA-N

Alternative Forms

1. Parent:

   

   ALA4207745

   N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4,5-dichloro-1H-pyrrole-2-carboxamide

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: 300.15

Molecular Weight (Monoisotopic): 299.0341

AlogP: 2.07

#Rotatable Bonds: 4

Polar Surface Area: 99.59

Molecular Species: NEUTRAL

HBA: 3

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.38

CX Basic pKa: 8.48

CX LogP: 1.28

CX LogD: 0.26

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.70

Np Likeness Score: 0.19

References

1. Zidar N, Žula A, Tomašič T, Rogers M, Kirby RW, Tytgat J, Peigneur S, Kikelj D, Ilaš J, Mašič LP..  (2017)  Clathrodin, hymenidin and oroidin, and their synthetic analogues as inhibitors of the voltage-gated potassium channels.,  139  [PMID:28802123] [10.1016/j.ejmech.2017.08.015]

Source

Source(1):

• Scientific Literature