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3-Methyl-thieno[2,3-b]pyrrolizin-8-one O-(2-dimethylamino-ethyl)-oxime
ID: ALA334923
PubChem CID: 19956256
Max Phase: Preclinical
Molecular Formula: C14H17N3OS
Molecular Weight: 275.38
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1csc2c1-n1cccc1/C2=N/OCCN(C)C
Standard InChI: InChI=1S/C14H17N3OS/c1-10-9-19-14-12(15-18-8-7-16(2)3)11-5-4-6-17(11)13(10)14/h4-6,9H,7-8H2,1-3H3/b15-12-
Standard InChI Key: BOHGZALGHLQJNA-QINSGFPZSA-N
Molfile:
RDKit 2D
19 21 0 0 0 0 0 0 0 0999 V2000
4.5500 -7.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6125 -5.7292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3417 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1000 -6.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3875 -6.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0292 -7.7042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 -6.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2542 -7.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9875 -7.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6542 -4.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9042 -5.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4500 -4.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2000 -8.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2625 -8.8667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0250 -8.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6542 -6.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4375 -8.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9167 -9.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3542 -8.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 4 1 0
3 1 1 0
4 1 2 0
5 3 1 0
6 1 1 0
7 4 1 0
8 6 1 0
9 3 2 0
10 2 1 0
11 5 2 0
12 10 2 0
9 13 1 0
14 17 1 0
15 13 1 0
16 7 1 0
17 15 1 0
18 14 1 0
19 14 1 0
8 7 2 0
5 2 1 0
12 11 1 0
M END
Associated Targets(Human)
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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Calculated Properties
Molecular Weight: 275.38 | Molecular Weight (Monoisotopic): 275.1092 | AlogP: 2.49 | #Rotatable Bonds: 4 |
Polar Surface Area: 29.76 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 7.82 | CX LogP: 3.17 | CX LogD: 2.61 |
Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.54 | Np Likeness Score: -1.23 |
References
1. Baglin I, Daveu C, Lancelot JC, Bureau R, Dauphin F, Pfeiffer B, Renard P, Delagrange P, Rault S.. (2001) First tricyclic oximino derivatives as 5-HT3 ligands., 11 (4): [PMID:11229746] [10.1016/s0960-894x(00)00691-0] |