2N-(2-{2-[2-(4,5-dibromo-1H-2-pyrrolylcarboxamido)ethylamino]ethylamino}ethyl)-4,5-dibromo-1H-2-pyrrolecarboxamide

ID: ALA112906

Chembl Id: CHEMBL112906

PubChem CID: 44339636

Max Phase: Preclinical

Molecular Formula: C16H20Br4N6O2

Molecular Weight: 647.99

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCNCCNCCNC(=O)c1cc(Br)c(Br)[nH]1)c1cc(Br)c(Br)[nH]1

Standard InChI:  InChI=1S/C16H20Br4N6O2/c17-9-7-11(25-13(9)19)15(27)23-5-3-21-1-2-22-4-6-24-16(28)12-8-10(18)14(20)26-12/h7-8,21-22,25-26H,1-6H2,(H,23,27)(H,24,28)

Standard InChI Key:  FWHUPWYRMXUXKB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA112906

   4,5-dibromo-N-[2-[2-[2-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]ethylamino]ethylamino]ethyl]-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: 647.99

Molecular Weight (Monoisotopic): 643.8381

AlogP: 2.73

#Rotatable Bonds: 11

Polar Surface Area: 113.84

Molecular Species: BASE

HBA: 4

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.02

CX Basic pKa: 12.87

CX LogP: 1.67

CX LogD: -0.05

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.21

Np Likeness Score: 0.04

References

1. Behrens C, Christoffersen MW, Gram L, Nielsen PH.  (1997)  A convenient synthesis of pseudoceratidine and three analogs for biological evaluation,  7  (3): [10.1016/S0960-894X(96)00622-1]

Source

Source(1):

• Scientific Literature