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4'-((4-Amino-2-propyl-1H-benzo[d]imidazol-1-yl)methyl)-[1,1'-biphenyl]-2-carbonitrile
ID: ALA4874383
PubChem CID: 164626762
Max Phase: Preclinical
Molecular Formula: C24H22N4
Molecular Weight: 366.47
Molecule Type: Unknown
Associated Items:
Names and Identifiers
Canonical SMILES: CCCc1nc2c(N)cccc2n1Cc1ccc(-c2ccccc2C#N)cc1
Standard InChI: InChI=1S/C24H22N4/c1-2-6-23-27-24-21(26)9-5-10-22(24)28(23)16-17-11-13-18(14-12-17)20-8-4-3-7-19(20)15-25/h3-5,7-14H,2,6,16,26H2,1H3
Standard InChI Key: NZFOWICHXMGBDI-UHFFFAOYSA-N
Molfile:
RDKit 2D
28 31 0 0 0 0 0 0 0 0999 V2000
38.2828 -12.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.2816 -13.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.9897 -13.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.9879 -12.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.6965 -12.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.6967 -13.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.4797 -13.8021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40.9634 -13.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.4793 -12.4702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41.7806 -13.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.1890 -12.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.0062 -12.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.7324 -14.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.5318 -14.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.7820 -15.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.5806 -15.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.1281 -15.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.8716 -14.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.0736 -14.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.9242 -15.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.1770 -16.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.9758 -16.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.5226 -15.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.2650 -14.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.4668 -14.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.9854 -11.5023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43.6319 -16.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.0854 -17.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 6 2 0
5 4 2 0
4 1 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 5 1 0
8 10 1 0
10 11 1 0
11 12 1 0
7 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 14 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 20 1 0
17 20 1 0
4 26 1 0
27 28 3 0
21 27 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: Unknown | 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: 366.47 | Molecular Weight (Monoisotopic): 366.1844 | AlogP: 5.16 | #Rotatable Bonds: 5 |
Polar Surface Area: 67.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: ┄ | CX Basic pKa: 6.31 | CX LogP: 5.15 | CX LogD: 5.12 |
Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.50 | Np Likeness Score: -1.26 |
References
1. Schoepf AM, Salcher S, Obexer P, Gust R.. (2021) Tackling resistance in chronic myeloid leukemia: Novel cell death modulators with improved efficacy., 216 [PMID:33662676] [10.1016/j.ejmech.2021.113285] |