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N-(3-(2-Aminophenyl)-3-oxopropyl)benzimidamide
ID: ALA4849749
PubChem CID: 164614407
Max Phase: Preclinical
Molecular Formula: C16H17N3O
Molecular Weight: 267.33
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: N=C(NCCC(=O)c1ccccc1N)c1ccccc1
Standard InChI: InChI=1S/C16H17N3O/c17-14-9-5-4-8-13(14)15(20)10-11-19-16(18)12-6-2-1-3-7-12/h1-9H,10-11,17H2,(H2,18,19)
Standard InChI Key: YMUVYNNUPARJMB-UHFFFAOYSA-N
Molfile:
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
11.2292 -4.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2205 -3.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9406 -4.4469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5266 -4.4609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.8153 -4.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1127 -4.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1173 -5.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8327 -5.6936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4147 -5.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4234 -6.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7208 -6.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0094 -6.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0007 -5.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7033 -5.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1347 -6.9262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9248 -2.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9165 -1.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2039 -1.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4983 -2.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5102 -2.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 3 2 0
1 4 1 0
5 6 1 0
6 7 1 0
7 8 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
9 14 2 0
10 15 1 0
7 9 1 0
4 5 1 0
2 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 2 1 0
M END
Associated Targets(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: 267.33 | Molecular Weight (Monoisotopic): 267.1372 | AlogP: 2.46 | #Rotatable Bonds: 5 |
Polar Surface Area: 78.97 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 11.23 | CX LogP: 2.46 | CX LogD: 0.06 |
Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.34 | Np Likeness Score: -0.31 |
References
1. Arias F, Franco-Montalban F, Romero M, Carrión MD, Camacho ME.. (2021) Synthesis, bioevaluation and docking studies of new imidamide derivatives as nitric oxide synthase inhibitors., 44 [PMID:34218000] [10.1016/j.bmc.2021.116294] |