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ID: ALA4756563
Max Phase: Preclinical
Molecular Formula: C28H21F2N7O
Molecular Weight: 509.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H](Nc1nc(N)nc(N)c1C#N)c1c(-c2ccccc2)c(=O)n2cc(F)ccc2c1-c1ccc(F)cc1
Standard InChI: InChI=1S/C28H21F2N7O/c1-15(34-26-20(13-31)25(32)35-28(33)36-26)22-23(17-7-9-18(29)10-8-17)21-12-11-19(30)14-37(21)27(38)24(22)16-5-3-2-4-6-16/h2-12,14-15H,1H3,(H5,32,33,34,35,36)/t15-/m0/s1
Standard InChI Key: YPUUKLQYBLWUEU-HNNXBMFYSA-N
Associated Targets(Human)
PI3-kinase p110-alpha subunit 12269 Activities
PI3-kinase p110-delta subunit 6699 Activities
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PI3-kinase p110-beta subunit 4044 Activities
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SU-DHL-6 338 Activities
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OCI-Ly10 340 Activities
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TMD8 415 Activities
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PI3-kinase p110-gamma subunit 5411 Activities
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Associated Targets(non-human)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 160 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: 509.52 | Molecular Weight (Monoisotopic): 509.1776 | AlogP: 4.91 | #Rotatable Bonds: 5 |
| Polar Surface Area: 135.12 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.63 | CX LogP: 3.74 | CX LogD: 3.74 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.31 | Np Likeness Score: -0.94 |
References
| 1. Shukla MR,Patra S,Verma M,Sadasivam G,Jana N,Mahangare SJ,Vidhate P,Lagad D,Tarage A,Cheemala M,Kulkarni C,Bhagwat S,Chaudhari VD,Sayyed M,Pachpute V,Phadtare R,Gole G,Phukan S,Sunkara B,Samant C,Shingare M,Naik A,Trivedi S,Marisetti AK,Reddy M,Gholve M,Mahajan N,Sabde S,Patil V,Modi D,Mehta M,Nigade P,Tamane K,Tota S,Goyal H,Volam H,Pawar S,Ahirrao P,Dinchhana L,Mallurwar S,Akarte A,Bokare A,Kanhere R,Reddy N,Koul S,Dandekar M,Singh M,Bernstein PR,Narasimham L,Bhonde M,Gundu J,Goel R,Kulkarni S,Sharma S,Kamboj RK,Palle VP. (2020) Discovery of a Potent and Selective PI3Kδ Inhibitor (S)-2,4-Diamino-6-((1-(7-fluoro-1-(4-fluorophenyl)-4-oxo-3-phenyl-4H-quinolizin-2-yl)ethyl)amino)pyrimidine-5-carbonitrile with Improved Pharmacokinetic Profile and Superior Efficacy in Hematological Cancer Models., 63 (23.0): [PMID:33297683] [10.1021/acs.jmedchem.0c01264] |
Source
Source(1):