N-[2-(2-Methyl-5-nitro-imidazol-1-yl)-ethyl]-3-(2-nitro-imidazol-1-yl)-propionamide

ID: ALA125679

Chembl Id: CHEMBL125679

Cas Number: 154094-90-3

PubChem CID: 373387

Max Phase: Preclinical

Molecular Formula: C12H15N7O5

Molecular Weight: 337.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ncc([N+](=O)[O-])n1CCNC(=O)CCn1ccnc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C12H15N7O5/c1-9-15-8-11(18(21)22)17(9)7-4-13-10(20)2-5-16-6-3-14-12(16)19(23)24/h3,6,8H,2,4-5,7H2,1H3,(H,13,20)

Standard InChI Key:  VALXKZQMIDSFJS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA125679

   N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(2-nitroimidazol-1-yl)propanamide

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: 337.30

Molecular Weight (Monoisotopic): 337.1135

AlogP: 0.41

#Rotatable Bonds: 8

Polar Surface Area: 151.02

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.28

CX LogP: -0.11

CX LogD: -0.11

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.54

Np Likeness Score: -1.57

References

1. Hay MP, Wilson WR, Moselen JW, Palmer BD, Denny WA..  (1994)  Hypoxia-selective antitumor agents. 8. Bis(nitroimidazolyl)alkanecarboxamides: a new class of hypoxia-selective cytotoxins and hypoxic cell radiosensitisers.,  37  (3): [PMID:8308864] [10.1021/jm00029a010]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays