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2-(2,5-dimethylpyrrol-1-yl)-4-(hydrazinecarbonyl)benzoic acid
ID: ALA4514651
PubChem CID: 90117871
Max Phase: Preclinical
Molecular Formula: C14H15N3O3
Molecular Weight: 273.29
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1ccc(C)n1-c1cc(C(=O)NN)ccc1C(=O)O
Standard InChI: InChI=1S/C14H15N3O3/c1-8-3-4-9(2)17(8)12-7-10(13(18)16-15)5-6-11(12)14(19)20/h3-7H,15H2,1-2H3,(H,16,18)(H,19,20)
Standard InChI Key: VTEOEZZCPIDOEZ-UHFFFAOYSA-N
Molfile:
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
25.3787 -18.7452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.6619 -18.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6615 -17.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9514 -17.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2385 -17.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2362 -18.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9490 -18.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5236 -18.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8110 -18.3294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.0983 -18.7421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.5236 -19.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.3783 -17.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0910 -17.5112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.3783 -16.2732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.3787 -19.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1976 -19.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6809 -19.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1747 -18.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5888 -17.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6619 -19.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 2 0
4 3 1 0
5 4 2 0
6 5 1 0
7 6 2 0
2 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
8 11 2 0
3 12 1 0
12 13 1 0
12 14 2 0
15 1 1 0
15 16 2 0
16 17 1 0
18 17 2 0
1 18 1 0
18 19 1 0
15 20 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: 273.29 | Molecular Weight (Monoisotopic): 273.1113 | AlogP: 1.40 | #Rotatable Bonds: 3 |
Polar Surface Area: 97.35 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
#RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 3.38 | CX Basic pKa: 2.63 | CX LogP: 1.15 | CX LogD: -1.89 |
Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.45 | Np Likeness Score: -1.14 |
References
1. (2015) Pyrrol-1-yl benzoic acid derivatives useful as myc inhibitors, |