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ID: ALA3964445
Max Phase: Preclinical
Molecular Formula: C21H28N4O
Molecular Weight: 352.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)NCC[C@@]43C)C1=CC=C2n1ccnn1
Standard InChI: InChI=1S/C21H28N4O/c1-20-9-10-22-19(26)13-14(20)3-4-15-16-5-6-18(25-12-11-23-24-25)21(16,2)8-7-17(15)20/h5-6,11-12,14-15,17H,3-4,7-10,13H2,1-2H3,(H,22,26)/t14-,15-,17-,20-,21-/m0/s1
Standard InChI Key: KWGZNHGAAAYWLI-XTNBKJMLSA-N
Associated Targets(Human)
Cytochrome P450 17A1 3627 Activities
Liver 3974 Activities
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Cytochrome P450 21 835 Activities
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Associated Targets(non-human)
Liver 4264 Activities
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Cytochrome P450 11B 409 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 352.48 | Molecular Weight (Monoisotopic): 352.2263 | AlogP: 3.42 | #Rotatable Bonds: 1 |
| Polar Surface Area: 59.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.50 | CX LogP: 2.03 | CX LogD: 2.03 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.84 | Np Likeness Score: 1.18 |
References
| 1. (2013) C-17-heteroaryl steroidal compounds as inhibitors of CYP11B, CYP17, and/or CYP21, |
Source
Source(1):