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ID: ALA5076077
Max Phase: Preclinical
Molecular Formula: C29H32N8O3
Molecular Weight: 540.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3OC)nc2N1C1CCCC1
Standard InChI: InChI=1S/C29H32N8O3/c1-4-21-28(39)36(2)22-15-31-29(35-27(22)37(21)17-8-5-6-9-17)33-19-13-12-16(14-23(19)40-3)26-32-20-11-7-10-18(25(30)38)24(20)34-26/h7,10-15,17,21H,4-6,8-9H2,1-3H3,(H2,30,38)(H,32,34)(H,31,33,35)/t21-/m1/s1
Standard InChI Key: HOJUGDRCVJUBPN-OAQYLSRUSA-N
Associated Targets(Human)
SW1990 722 Activities
Poly [ADP-ribose] polymerase-1 6206 Activities
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Bromodomain-containing protein 4 13122 Activities
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MDA-MB-231 73002 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: 540.63 | Molecular Weight (Monoisotopic): 540.2597 | AlogP: 4.38 | #Rotatable Bonds: 7 |
| Polar Surface Area: 142.36 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.43 | CX Basic pKa: 4.60 | CX LogP: 4.12 | CX LogD: 4.12 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.31 | Np Likeness Score: -0.84 |
References
| 1. Wang SP, Li Y, Huang SH, Wu SQ, Gao LL, Sun Q, Lin QW, Huang L, Meng LQ, Zou Y, Zhu QH, Xu YG.. (2021) Discovery of Potent and Novel Dual PARP/BRD4 Inhibitors for Efficient Treatment of Pancreatic Cancer., 64 (23.0): [PMID:34813314] [10.1021/acs.jmedchem.1c01535] |
Source
Source(1):