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ID: ALA3896479
Max Phase: Preclinical
Molecular Formula: C33H37NO2
Molecular Weight: 479.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C)c1C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4=CC=C(c5cccnc5)[C@@]4(C)CC[C@@H]32)C1
Standard InChI: InChI=1S/C33H37NO2/c1-21-7-5-8-22(2)30(21)31(35)36-25-14-16-32(3)24(19-25)10-11-26-28-13-12-27(23-9-6-18-34-20-23)33(28,4)17-15-29(26)32/h5-10,12-13,18,20,25-26,29H,11,14-17,19H2,1-4H3/t25-,26-,29-,32-,33+/m0/s1
Standard InChI Key: PWWSOSWWRCMXOS-MANBMWALSA-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)
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: 479.66 | Molecular Weight (Monoisotopic): 479.2824 | AlogP: 7.80 | #Rotatable Bonds: 3 |
| Polar Surface Area: 39.19 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.77 | CX LogP: 7.08 | CX LogD: 7.08 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.33 | Np Likeness Score: 1.33 |
References
| 1. (2013) C-17-heteroaryl steroidal compounds as inhibitors of CYP11B, CYP17, and/or CYP21, |
Source
Source(1):