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5-Methyl-1-phenyl-1H-benzoimidazole
ID: ALA152934
PubChem CID: 5328465
Max Phase: Preclinical
Molecular Formula: C14H12N2
Molecular Weight: 208.26
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1ccc2c(c1)ncn2-c1ccccc1
Standard InChI: InChI=1S/C14H12N2/c1-11-7-8-14-13(9-11)15-10-16(14)12-5-3-2-4-6-12/h2-10H,1H3
Standard InChI Key: OVTJBWIVHBJRMO-UHFFFAOYSA-N
Molfile:
RDKit 2D
16 18 0 0 0 0 0 0 0 0999 V2000
0.8542 -5.8792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3792 -6.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8625 -7.3042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0167 -6.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0167 -7.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1167 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -7.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5125 -6.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5125 -7.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9875 -4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5292 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2833 -7.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2542 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7917 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6542 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 1 1 0
5 4 1 0
6 4 2 0
7 1 1 0
8 5 2 0
9 6 1 0
10 9 2 0
11 7 2 0
12 7 1 0
13 10 1 0
14 11 1 0
15 12 2 0
16 15 1 0
5 3 1 0
14 16 2 0
8 10 1 0
M END
Associated Targets(Human)
Associated Targets(non-human)
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 208.26 | Molecular Weight (Monoisotopic): 208.1000 | AlogP: 3.33 | #Rotatable Bonds: 1 |
Polar Surface Area: 17.82 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 5.33 | CX LogP: 3.65 | CX LogD: 3.65 |
Aromatic Rings: 3 | Heavy Atoms: 16 | QED Weighted: 0.60 | Np Likeness Score: -1.71 |
References
1. Palmer BD, Smaill JB, Boyd M, Boschelli DH, Doherty AM, Hamby JM, Khatana SS, Kramer JB, Kraker AJ, Panek RL, Lu GH, Dahring TK, Winters RT, Showalter HD, Denny WA.. (1998) Structure-activity relationships for 1-phenylbenzimidazoles as selective ATP site inhibitors of the platelet-derived growth factor receptor., 41 (27): [PMID:9876115] [10.1021/jm9804681] |