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ID: ALA5182811
Max Phase: Preclinical
Molecular Formula: C20H21N7O
Molecular Weight: 375.44
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2cc(N3CCOC[C@H]3C)nn3c(-c4ccn[nH]4)cnc23)cn1
Standard InChI: InChI=1S/C20H21N7O/c1-13-3-4-15(10-21-13)16-9-19(26-7-8-28-12-14(26)2)25-27-18(11-22-20(16)27)17-5-6-23-24-17/h3-6,9-11,14H,7-8,12H2,1-2H3,(H,23,24)/t14-/m1/s1
Standard InChI Key: YWVSGIUSNQSLIG-CQSZACIVSA-N
Associated Targets(Human)
ATR/ATRIP 56 Activities
DU-145 51482 Activities
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NCI-H460 60772 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: 375.44 | Molecular Weight (Monoisotopic): 375.1808 | AlogP: 2.71 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.23 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.95 | CX Basic pKa: 5.18 | CX LogP: 1.91 | CX LogD: 1.90 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.59 | Np Likeness Score: -1.62 |
References
| 1. Cheng B, Pan W, Xing Y, Xiao Y, Chen J, Xu Z.. (2022) Recent advances in DDR (DNA damage response) inhibitors for cancer therapy., 230 [PMID:35051747] [10.1016/j.ejmech.2022.114109] |
Source
Source(1):