| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4436240
Max Phase: Preclinical
Molecular Formula: C18H21N7O3
Molecular Weight: 383.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C=O)N(CCO)c1nc(-c2cnc(N)nc2)nc2c1C[C@@H]1COC=CN21
Standard InChI: InChI=1S/C18H21N7O3/c1-11(9-27)24(2-4-26)16-14-6-13-10-28-5-3-25(13)17(14)23-15(22-16)12-7-20-18(19)21-8-12/h3,5,7-9,11,13,26H,2,4,6,10H2,1H3,(H2,19,20,21)/t11?,13-/m1/s1
Standard InChI Key: MKCWQZGTXFCYIQ-GLGOKHISSA-N
Associated Targets(Human)
Cytochrome P450 1A1 1169 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 383.41 | Molecular Weight (Monoisotopic): 383.1706 | AlogP: 0.13 | #Rotatable Bonds: 6 |
| Polar Surface Area: 130.59 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.34 | CX LogP: 0.89 | CX LogD: 0.89 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.66 | Np Likeness Score: -0.25 |
References
| 1. Borsari C, Rageot D, Dall'Asen A, Bohnacker T, Melone A, Sele AM, Jackson E, Langlois JB, Beaufils F, Hebeisen P, Fabbro D, Hillmann P, Wymann MP.. (2019) A Conformational Restriction Strategy for the Identification of a Highly Selective Pyrimido-pyrrolo-oxazine mTOR Inhibitor., 62 (18): [PMID:31465220] [10.1021/acs.jmedchem.9b00972] |
Source
Source(1):