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JNJ_4355
ID: ALA5307562
Chembl Id: CHEMBL5307562
Max Phase: Preclinical
Molecular Formula: C40H42Cl2FN5O5S
Molecular Weight: 794.78
Associated Items:
Names and Identifiers
Canonical SMILES: COCCOCCn1nc2c(c1C)-c1c(Cl)ccc3c1c(C)c(C(=O)O)n3CCCOc1cc(cc3c(F)c(Cl)ccc13)CCc1cc(nn1C)CSC2
Standard InChI: InChI=1S/C40H42Cl2FN5O5S/c1-23-35-33-11-10-30(41)37(35)36-24(2)48(13-15-52-17-16-51-4)45-32(36)22-54-21-26-20-27(46(3)44-26)7-6-25-18-29-28(8-9-31(42)38(29)43)34(19-25)53-14-5-12-47(33)39(23)40(49)50/h8-11,18-20H,5-7,12-17,21-22H2,1-4H3,(H,49,50)
Standard InChI Key: VURAYLSMFLQNMM-UHFFFAOYSA-N
Alternative Forms
Associated Targets(Human)
MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (3820 Activities)
BCL2 Tclin Apoptosis regulator Bcl-2 (3787 Activities)
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BCL2A1 Tchem Bcl-2-related protein A1 (291 Activities)
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BCL2L1 Tchem Apoptosis regulator Bcl-X (2604 Activities)
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EOL1 (427 Activities)
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NOMO-1 (191 Activities)
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MOLM-13 (2241 Activities)
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MV4-11 (7307 Activities)
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THP-1 (11052 Activities)
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OCI-AML2 (350 Activities)
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SUD4 (402 Activities)
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Mino (2 Activities)
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MOLP-8 (1 Activities)
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KMS-12-PE (100 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 794.78 | Molecular Weight (Monoisotopic): 793.2268 | AlogP: 8.82 | #Rotatable Bonds: 7 |
| Polar Surface Area: 105.56 | Molecular Species: ACID | HBA: 10 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.27 | CX Basic pKa: 2.24 | CX LogP: 7.32 | CX LogD: 4.16 |
| Aromatic Rings: 6 | Heavy Atoms: 54 | QED Weighted: 0.16 | Np Likeness Score: -0.68 |
References
| 1. SGC Frankfurt. (2023) Data for DCP probe JNJ-4355, [10.6019/CHEMBL5303767] |
Source
Source(1):