The store will not work correctly when cookies are disabled.
US9138423, 2,5-dimethyl-1H-pyrrole
ID: ALA3901947
Cas Number: 625-84-3
PubChem CID: 12265
Product Number: S49209, Order Now?
Max Phase: Preclinical
Molecular Formula: C6H9N
Molecular Weight: 95.14
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1ccc(C)[nH]1
Standard InChI: InChI=1S/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3
Standard InChI Key: PAPNRQCYSFBWDI-UHFFFAOYSA-N
Molfile:
RDKit 2D
7 7 0 0 0 0 0 0 0 0999 V2000
1.4553 -2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3548 0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.0323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
7 2 1 0
M END
Associated Targets(Human)
Molecule Features
Natural Product: Yes | 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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
---|
Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
Calculated Properties
Molecular Weight: 95.14 | Molecular Weight (Monoisotopic): 95.0735 | AlogP: 1.63 | #Rotatable Bonds: ┄ |
Polar Surface Area: 15.79 | Molecular Species: NEUTRAL | HBA: ┄ | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.45 | CX LogD: 1.45 |
Aromatic Rings: 1 | Heavy Atoms: 7 | QED Weighted: 0.50 | Np Likeness Score: -0.78 |
References
1. (2015) Use of inhibitors of porphobilinogen deaminase in the treatment of congenital erythropoietic porphyria, |
2. (2013) Use of inhibitors of porphobilinogen deaminase in the treatment of congenital erythropoietic porphyria, |