2N-{3-[3-(4,5-dibromo-1H-2-pyrrolylcarboxamido)propylamino]propyl}-4,5-dibromo-1H-2-pyrrolecarboxamide

ID: ALA111385

Chembl Id: CHEMBL111385

PubChem CID: 44339741

Max Phase: Preclinical

Molecular Formula: C16H19Br4N5O2

Molecular Weight: 632.98

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H19Br4N5O2/c17-9-7-11(24-13(9)19)15(26)22-5-1-3-21-4-2-6-23-16(27)12-8-10(18)14(20)25-12/h7-8,21,24-25H,1-6H2,(H,22,26)(H,23,27)

Standard InChI Key:  JKRIHCKSJOMCRV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA111385

   4,5-dibromo-N-[3-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]propyl]-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: 632.98

Molecular Weight (Monoisotopic): 628.8272

AlogP: 3.92

#Rotatable Bonds: 10

Polar Surface Area: 101.81

Molecular Species: BASE

HBA: 3

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.71

CX Basic pKa: 10.20

CX LogP: 2.02

CX LogD: -0.52

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.26

Np Likeness Score: 0.03

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