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ID: ALA4593257
Max Phase: Preclinical
Molecular Formula: C25H21N5O3
Molecular Weight: 439.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2ccc(-c3cncnc3)cc2)ccc1C(=O)O
Standard InChI: InChI=1S/C25H21N5O3/c1-16-3-4-17(2)30(16)23-11-20(9-10-22(23)25(32)33)24(31)29-28-12-18-5-7-19(8-6-18)21-13-26-15-27-14-21/h3-15H,1-2H3,(H,29,31)(H,32,33)/b28-12+
Standard InChI Key: HBKZSAPSQSEIJL-KVSWJAHQSA-N
Associated Targets(Human)
Myc proto-oncogene protein 1178 Activities
NCI-H2171 837 Activities
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MM1.S 1111 Activities
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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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Properties
| Molecular Weight: 439.48 | Molecular Weight (Monoisotopic): 439.1644 | AlogP: 4.01 | #Rotatable Bonds: 6 |
| Polar Surface Area: 109.47 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.24 | CX Basic pKa: 1.25 | CX LogP: 3.71 | CX LogD: 0.27 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.35 | Np Likeness Score: -1.42 |
References
| 1. (2015) Pyrrol-1-yl benzoic acid derivatives useful as myc inhibitors, |
Source
Source(1):