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JNJ-54119936
ID: ALA4802042
Max Phase: Preclinical
Molecular Formula: C34H33ClN4O3
Molecular Weight: 581.12
Molecule Type: Unknown
Associated Items:
ID: ALA4802042
Max Phase: Preclinical
Molecular Formula: C34H33ClN4O3
Molecular Weight: 581.12
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1nc2ccc([C@@](O)(c3ccccc3)C3CCN(C(C)=O)CC3)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1
Standard InChI: InChI=1S/C34H33ClN4O3/c1-23(40)38-19-15-26(16-20-38)34(41,25-7-4-3-5-8-25)27-11-14-31-29(22-27)32(35)30(33(37-31)42-2)21-24-9-12-28(13-10-24)39-18-6-17-36-39/h3-14,17-18,22,26,41H,15-16,19-21H2,1-2H3/t34-/m1/s1
Standard InChI Key: QBIGUDRHHJTXKG-UUWRZZSWSA-N
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Natural Product: No | Oral: No | Chemical Probe: Yes | Parenteral: No |
Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 581.12 | Molecular Weight (Monoisotopic): 580.2241 | AlogP: 6.17 | #Rotatable Bonds: 7 |
Polar Surface Area: 80.48 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
#RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 13.14 | CX Basic pKa: 1.92 | CX LogP: 5.87 | CX LogD: 5.87 |
Aromatic Rings: 5 | Heavy Atoms: 42 | QED Weighted: 0.25 | Np Likeness Score: -1.23 |
1. SGC Frankfurt. (2021) Data for DCP probe JNJ-54119936, [10.6019/CHEMBL4800728] |
2. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
3. EUbOPEN. (2023) Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library, [10.6019/CHEMBL5308504] |
Source(2):