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ID: ALA5279363
Max Phase: Preclinical
Molecular Formula: C29H28ClF3N8O4
Molecular Weight: 645.04
Associated Items:
Representations
Canonical SMILES: C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n4c(nc32)CCC4)c(Cl)c(F)n1
Standard InChI: InChI=1S/C29H28ClF3N8O4/c1-13-10-38(2)6-7-40(13)19-9-17(22(30)26(33)36-19)35-20(42)12-39-11-16(14-8-15(27(34)44)25(43)24(32)23(14)31)21-28(39)37-18-4-3-5-41(18)29(21)45/h8-9,11,13,43H,3-7,10,12H2,1-2H3,(H2,34,44)(H,35,36,42)/t13-/m0/s1
Standard InChI Key: LGAFZGSECXDYIR-ZDUSSCGKSA-N
Associated Targets(Human)
BCL6 Tchem B-cell lymphoma 6 protein (838 Activities)
KARPAS-422 (454 Activities)
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BCL6B Tbio B-cell CLL/lymphoma 6 member B protein (3 Activities)
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ZBTB17 Tbio Zinc finger and BTB domain-containing protein 17 (9 Activities)
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ZBTB16 Tbio Zinc finger and BTB domain-containing protein 16 (20 Activities)
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ZBTB32 Tbio Zinc finger and BTB domain-containing protein 32 (3 Activities)
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ZBTB33 Tbio Transcriptional regulator Kaiso (10 Activities)
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CREBRF Tbio CREB3 regulatory factor (1 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2C8 Tchem Cytochrome P450 2C8 (1492 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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KCNH2 Tclin HERG (29587 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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Properties
| Molecular Weight: 645.04 | Molecular Weight (Monoisotopic): 644.1874 | AlogP: 2.86 | #Rotatable Bonds: 6 |
| Polar Surface Area: 151.61 | Molecular Species: ACID | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.30 | CX Basic pKa: 7.61 | CX LogP: 2.45 | CX LogD: 2.39 |
| Aromatic Rings: 4 | Heavy Atoms: 45 | QED Weighted: 0.27 | Np Likeness Score: -1.11 |
References
| 1. Mamai A, Chau AM, Wilson BJ, Watson ID, Joseph BB, Subramanian PR, Morshed MM, Morin JA, Prakesch MA, Lu T, Connolly P, Kuntz DA, Pomroy NC, Poda G, Nguyen K, Marcellus R, Strathdee G, Theriault B, Subramaniam R, Mohammed M, Abibi A, Chan M, Winston J, Kiyota T, Undzys E, Aman A, Austin N, Du Jardin M, Packman K, Phillippar U, Attar R, Edwards J, O'Meara J, Uehling DE, Al-Awar R, Privé GG, Isaac MB.. (2023) Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor., 14 (2.0): [PMID:36793435] [10.1021/acsmedchemlett.2c00502] |
Source
Source(1):