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

ID: ALA4208517

Chembl Id: CHEMBL4208517

PubChem CID: 145964460

Max Phase: Preclinical

Molecular Formula: C12H13Br2N5O

Molecular Weight: 403.08

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1[nH]c(C(=O)NC/C=C/c2c[nH]c(N)n2)c(Br)c1Br

Standard InChI:  InChI=1S/C12H13Br2N5O/c1-6-8(13)9(14)10(18-6)11(20)16-4-2-3-7-5-17-12(15)19-7/h2-3,5,18H,4H2,1H3,(H,16,20)(H3,15,17,19)/b3-2+

Standard InChI Key:  XRTRMGKJUIMSKZ-NSCUHMNNSA-N

Alternative Forms

1. Parent:

   

   ALA4208517

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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: 403.08

Molecular Weight (Monoisotopic): 400.9487

AlogP: 2.60

#Rotatable Bonds: 4

Polar Surface Area: 99.59

Molecular Species: BASE

HBA: 3

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.09

CX Basic pKa: 8.52

CX LogP: 2.09

CX LogD: 1.08

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.63

Np Likeness Score: 0.21

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